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/ENST00000618027-bcca299f/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 52 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............(((.......))).((((((((((...))))))...))))_ nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 35, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 34, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 26, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/ENST00000618027-bcca299f/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 52 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............(((.......))).((((((((((...))))))...))))_ nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 35, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 34, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 26, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/ENST00000618027-bcca299f/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 52 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............(((.......))).((((((((((...))))))...))))_ nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 35, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 34, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 26, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/ENST00000618027-bcca299f/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 52 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............(((.......))).((((((((((...))))))...))))_ nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 35, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 34, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 26, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/ENST00000618027-bcca299f/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 52 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............(((.......))).((((((((((...))))))...))))_ nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 35, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 34, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 26, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/ENST00000618027-bcca299f/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 52 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............(((.......))).((((((((((...))))))...))))_ nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 35, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 34, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 26, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/ENST00000618027-bcca299f/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 52 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............(((.......))).((((((((((...))))))...))))_ nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 35, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 34, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 26, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/ENST00000618027-bcca299f/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 52 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............(((.......))).((((((((((...))))))...))))_ nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 35, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 34, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 26, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/ENST00000618027-bcca299f/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 52 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............(((.......))).((((((((((...))))))...))))_ nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 35, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 34, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 26, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/ENST00000618027-bcca299f/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 52 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............(((.......))).((((((((((...))))))...))))_ nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 35, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 34, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 26, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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: -305.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.699153 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.154 local terms energy: -151.293779 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 19.044 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -305.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.699153 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.154 local terms energy: -151.293779 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 19.044 (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: 1 Temperature: 1.000000 Total energy: -305.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.699153 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.154 local terms energy: -151.293779 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 19.044 (S_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: -305.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.699153 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.154 local terms energy: -151.293779 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 19.044 (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: 1 Temperature: 1.100000 Total energy: -305.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.699153 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.154 local terms energy: -151.293779 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 19.044 (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: 1 Temperature: 1.150000 Total energy: -305.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.699153 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.154 local terms energy: -151.293779 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 19.044 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -305.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.699153 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.154 local terms energy: -151.293779 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 19.044 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -305.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.699153 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.154 local terms energy: -151.293779 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 19.044 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -305.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.699153 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.154 local terms energy: -151.293779 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 19.044 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -305.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.699153 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.154 local terms energy: -151.293779 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 19.044 (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: 2 Temperature: 0.900000 Total energy: -447.920942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.920942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.185940 (E_RNA) where: Base-Base interactions energy: -288.373 where: short stacking energy: -139.528 Base-Backbone interact. energy: -1.360 local terms energy: -164.453344 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -32.743 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -430.900552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.900552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.087396 (E_RNA) where: Base-Base interactions energy: -262.785 where: short stacking energy: -117.617 Base-Backbone interact. energy: -0.373 local terms energy: -167.929631 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -28.730 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -438.318434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.318434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.391596 (E_RNA) where: Base-Base interactions energy: -275.266 where: short stacking energy: -136.244 Base-Backbone interact. energy: -0.111 local terms energy: -165.014685 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 2.073 (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: 2 Temperature: 1.050000 Total energy: -444.819726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.819726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.309036 (E_RNA) where: Base-Base interactions energy: -279.805 where: short stacking energy: -127.934 Base-Backbone interact. energy: 2.417 local terms energy: -167.921253 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -397.541971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.541971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.740614 (E_RNA) where: Base-Base interactions energy: -241.647 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.154 local terms energy: -158.939669 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 3.199 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -436.052720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.052720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.091235 (E_RNA) where: Base-Base interactions energy: -295.794 where: short stacking energy: -127.686 Base-Backbone interact. energy: -0.585 local terms energy: -139.712159 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -34.555 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -403.361564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.361564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.809841 (E_RNA) where: Base-Base interactions energy: -264.105 where: short stacking energy: -108.352 Base-Backbone interact. energy: -0.421 local terms energy: -139.283630 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -29.646 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -351.267311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.267311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.636249 (E_RNA) where: Base-Base interactions energy: -223.250 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.783 local terms energy: -128.603446 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -363.043210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.043210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.178597 (E_RNA) where: Base-Base interactions energy: -244.575 where: short stacking energy: -107.958 Base-Backbone interact. energy: -1.761 local terms energy: -121.842019 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -342.082560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.082560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.489975 (E_RNA) where: Base-Base interactions energy: -228.297 where: short stacking energy: -98.021 Base-Backbone interact. energy: -0.672 local terms energy: -114.521289 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 1.407 (S_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: -451.087561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.087561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.152356 (E_RNA) where: Base-Base interactions energy: -285.806 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.464 local terms energy: -169.882871 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 5.065 (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: 3 Temperature: 0.950000 Total energy: -447.968096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.968096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.303359 (E_RNA) where: Base-Base interactions energy: -290.795 where: short stacking energy: -136.666 Base-Backbone interact. energy: -1.069 local terms energy: -158.439681 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -437.629665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.629665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.180230 (E_RNA) where: Base-Base interactions energy: -283.350 where: short stacking energy: -132.951 Base-Backbone interact. energy: -0.158 local terms energy: -158.672183 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 4.551 (S_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: -425.719943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.719943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.298802 (E_RNA) where: Base-Base interactions energy: -278.019 where: short stacking energy: -133.051 Base-Backbone interact. energy: -0.636 local terms energy: -150.643664 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -445.490130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.490130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.948390 (E_RNA) where: Base-Base interactions energy: -296.968 where: short stacking energy: -130.609 Base-Backbone interact. energy: -1.069 local terms energy: -147.911552 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -33.698 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -434.479332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.479332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.724973 (E_RNA) where: Base-Base interactions energy: -279.941 where: short stacking energy: -115.197 Base-Backbone interact. energy: -0.098 local terms energy: -154.685970 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -28.523 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -412.759810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.759810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.157934 (E_RNA) where: Base-Base interactions energy: -276.028 where: short stacking energy: -111.570 Base-Backbone interact. energy: -1.409 local terms energy: -135.721428 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -32.177 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -415.027467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.027467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.681252 (E_RNA) where: Base-Base interactions energy: -273.911 where: short stacking energy: -114.194 Base-Backbone interact. energy: -0.766 local terms energy: -141.004248 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -370.417315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.417315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.509184 (E_RNA) where: Base-Base interactions energy: -240.651 where: short stacking energy: -95.408 Base-Backbone interact. energy: 0.389 local terms energy: -133.246949 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -20.783 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -344.976698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.976698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.895487 (E_RNA) where: Base-Base interactions energy: -230.029 where: short stacking energy: -96.883 Base-Backbone interact. energy: -1.210 local terms energy: -120.656164 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 6.919 (S_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: -467.590105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.590105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.757182 (E_RNA) where: Base-Base interactions energy: -302.243 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.089 local terms energy: -165.424349 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -437.424820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.424820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.384030 (E_RNA) where: Base-Base interactions energy: -280.211 where: short stacking energy: -123.147 Base-Backbone interact. energy: -0.616 local terms energy: -157.556854 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -446.545499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.545499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.249137 (E_RNA) where: Base-Base interactions energy: -286.611 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.302 local terms energy: -164.336260 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 4.704 (S_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: -401.525931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.525931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.487149 (E_RNA) where: Base-Base interactions energy: -258.001 where: short stacking energy: -132.031 Base-Backbone interact. energy: -0.930 local terms energy: -147.556238 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -445.509702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.509702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.823046 (E_RNA) where: Base-Base interactions energy: -282.260 where: short stacking energy: -118.660 Base-Backbone interact. energy: -0.197 local terms energy: -163.365736 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -31.092 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -428.889644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.889644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.139534 (E_RNA) where: Base-Base interactions energy: -279.988 where: short stacking energy: -113.272 Base-Backbone interact. energy: -1.076 local terms energy: -148.075145 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -31.117 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: 4 Temperature: 1.200000 Total energy: -421.167586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.167586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.686029 (E_RNA) where: Base-Base interactions energy: -275.924 where: short stacking energy: -123.396 Base-Backbone interact. energy: -0.416 local terms energy: -145.345671 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -417.047188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.047188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.736615 (E_RNA) where: Base-Base interactions energy: -274.251 where: short stacking energy: -131.683 Base-Backbone interact. energy: -0.211 local terms energy: -143.274499 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -383.921927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.921927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.156462 (E_RNA) where: Base-Base interactions energy: -259.854 where: short stacking energy: -107.699 Base-Backbone interact. energy: 0.159 local terms energy: -124.461280 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -18.637 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: 4 Temperature: 1.350000 Total energy: -324.005401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.005401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.342185 (E_RNA) where: Base-Base interactions energy: -207.636 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.118 local terms energy: -120.588116 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 4.337 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -472.893307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.893307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.408158 (E_RNA) where: Base-Base interactions energy: -305.156 where: short stacking energy: -143.193 Base-Backbone interact. energy: 1.383 local terms energy: -169.634937 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -469.561158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.561158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.141945 (E_RNA) where: Base-Base interactions energy: -305.509 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.696 local terms energy: -163.936856 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -447.566372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.566372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.743908 (E_RNA) where: Base-Base interactions energy: -295.729 where: short stacking energy: -134.813 Base-Backbone interact. energy: 0.644 local terms energy: -158.659608 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 6.178 (S_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: 5 Temperature: 1.050000 Total energy: -467.144582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.144582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.430124 (E_RNA) where: Base-Base interactions energy: -298.510 where: short stacking energy: -139.068 Base-Backbone interact. energy: -1.069 local terms energy: -167.851202 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -44.194 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -434.376953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.376953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.498529 (E_RNA) where: Base-Base interactions energy: -277.329 where: short stacking energy: -129.757 Base-Backbone interact. energy: -0.809 local terms energy: -160.360566 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 4.122 (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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -439.519861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.519861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.709410 (E_RNA) where: Base-Base interactions energy: -297.464 where: short stacking energy: -115.938 Base-Backbone interact. energy: -0.890 local terms energy: -141.354911 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -33.014 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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -424.809353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.809353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.061854 (E_RNA) where: Base-Base interactions energy: -279.502 where: short stacking energy: -119.637 Base-Backbone interact. energy: 0.229 local terms energy: -145.789467 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -22.692 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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -406.209252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.209252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.691470 (E_RNA) where: Base-Base interactions energy: -265.509 where: short stacking energy: -117.098 Base-Backbone interact. energy: -1.179 local terms energy: -140.003569 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -33.218 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: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -401.300460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.300460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.559191 (E_RNA) where: Base-Base interactions energy: -266.712 where: short stacking energy: -93.744 Base-Backbone interact. energy: 1.956 local terms energy: -136.803225 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -326.689797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.689797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.728477 (E_RNA) where: Base-Base interactions energy: -215.946 where: short stacking energy: -106.497 Base-Backbone interact. energy: -0.696 local terms energy: -116.086532 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 6.039 (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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -493.738870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.738870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.022242 (E_RNA) where: Base-Base interactions energy: -315.681 where: short stacking energy: -142.837 Base-Backbone interact. energy: -1.196 local terms energy: -177.145307 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -37.877 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -488.061722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.061722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.352053 (E_RNA) where: Base-Base interactions energy: -314.449 where: short stacking energy: -147.501 Base-Backbone interact. energy: -1.458 local terms energy: -173.445365 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -460.704185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.704185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.680859 (E_RNA) where: Base-Base interactions energy: -300.638 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.638 local terms energy: -163.404624 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 3.977 (S_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: 6 Temperature: 1.050000 Total energy: -465.656069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.656069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.896398 (E_RNA) where: Base-Base interactions energy: -306.764 where: short stacking energy: -146.466 Base-Backbone interact. energy: -0.222 local terms energy: -158.911002 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -443.169792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.169792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.834158 (E_RNA) where: Base-Base interactions energy: -293.760 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.598 local terms energy: -149.475576 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -34.206 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -418.394483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.394483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.462347 (E_RNA) where: Base-Base interactions energy: -273.104 where: short stacking energy: -110.892 Base-Backbone interact. energy: -0.527 local terms energy: -149.830815 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 5.068 (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: 6 Temperature: 1.200000 Total energy: -423.097894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.097894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.419274 (E_RNA) where: Base-Base interactions energy: -295.064 where: short stacking energy: -127.676 Base-Backbone interact. energy: -0.481 local terms energy: -127.874794 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -32.716 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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -395.706351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.706351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.831034 (E_RNA) where: Base-Base interactions energy: -270.870 where: short stacking energy: -108.339 Base-Backbone interact. energy: -1.430 local terms energy: -123.530217 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -24.285 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -341.527869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.527869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.940684 (E_RNA) where: Base-Base interactions energy: -213.356 where: short stacking energy: -87.081 Base-Backbone interact. energy: -1.782 local terms energy: -131.802355 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -388.359100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.359100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.427164 (E_RNA) where: Base-Base interactions energy: -247.954 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.066 local terms energy: -141.407199 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 1.068 (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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -506.415193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.415193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.573043 (E_RNA) where: Base-Base interactions energy: -324.817 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.999 local terms energy: -180.757353 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -44.849 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: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -487.893231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.893231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.609924 (E_RNA) where: Base-Base interactions energy: -329.270 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.604 local terms energy: -159.735118 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -477.246382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.246382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.464242 (E_RNA) where: Base-Base interactions energy: -317.562 where: short stacking energy: -119.887 Base-Backbone interact. energy: 1.487 local terms energy: -163.389914 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -465.341201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.341201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.599963 (E_RNA) where: Base-Base interactions energy: -302.873 where: short stacking energy: -140.648 Base-Backbone interact. energy: -0.916 local terms energy: -161.810607 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -35.295 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: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -447.662789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.662789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.983550 (E_RNA) where: Base-Base interactions energy: -303.310 where: short stacking energy: -138.061 Base-Backbone interact. energy: -0.123 local terms energy: -144.550752 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -35.241 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: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -448.575045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.575045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.670565 (E_RNA) where: Base-Base interactions energy: -297.741 where: short stacking energy: -114.697 Base-Backbone interact. energy: -0.368 local terms energy: -150.561336 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -26.766 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -415.965615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.965615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.359871 (E_RNA) where: Base-Base interactions energy: -278.048 where: short stacking energy: -117.688 Base-Backbone interact. energy: 1.532 local terms energy: -139.843662 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -24.016 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: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -410.283911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.283911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.779928 (E_RNA) where: Base-Base interactions energy: -267.812 where: short stacking energy: -109.079 Base-Backbone interact. energy: -0.320 local terms energy: -142.647191 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -376.154524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.154524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.380934 (E_RNA) where: Base-Base interactions energy: -262.289 where: short stacking energy: -110.239 Base-Backbone interact. energy: 1.973 local terms energy: -116.064937 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -19.756 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: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -395.607613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.607613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.344734 (E_RNA) where: Base-Base interactions energy: -267.967 where: short stacking energy: -115.846 Base-Backbone interact. energy: -0.922 local terms energy: -127.456123 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -503.356934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.356934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.595353 (E_RNA) where: Base-Base interactions energy: -338.949 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.804 local terms energy: -163.842756 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -499.798681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.798681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.999590 (E_RNA) where: Base-Base interactions energy: -328.328 where: short stacking energy: -147.479 Base-Backbone interact. energy: -2.054 local terms energy: -169.618390 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -41.281 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: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -492.535578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.535578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.806361 (E_RNA) where: Base-Base interactions energy: -322.364 where: short stacking energy: -144.080 Base-Backbone interact. energy: 1.058 local terms energy: -171.500497 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -457.361821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.361821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.352039 (E_RNA) where: Base-Base interactions energy: -303.730 where: short stacking energy: -123.671 Base-Backbone interact. energy: -1.099 local terms energy: -155.523419 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 2.990 (S_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: 8 Temperature: 1.100000 Total energy: -456.258794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.258794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.429303 (E_RNA) where: Base-Base interactions energy: -299.997 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.227 local terms energy: -156.204821 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -37.122 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: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -454.509813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.509813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.613906 (E_RNA) where: Base-Base interactions energy: -314.401 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.862 local terms energy: -139.350971 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -23.046 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: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -425.386475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.386475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.478897 (E_RNA) where: Base-Base interactions energy: -292.957 where: short stacking energy: -124.867 Base-Backbone interact. energy: -0.453 local terms energy: -132.068749 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -34.890 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -399.804031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.804031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.294305 (E_RNA) where: Base-Base interactions energy: -266.587 where: short stacking energy: -103.691 Base-Backbone interact. energy: -0.879 local terms energy: -132.828460 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -374.191190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.191190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.205272 (E_RNA) where: Base-Base interactions energy: -239.027 where: short stacking energy: -93.900 Base-Backbone interact. energy: -0.482 local terms energy: -135.696143 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -373.564829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.564829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.169692 (E_RNA) where: Base-Base interactions energy: -241.565 where: short stacking energy: -107.324 Base-Backbone interact. energy: 1.778 local terms energy: -136.382471 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 2.605 (S_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: 9 Temperature: 0.900000 Total energy: -503.317220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.317220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.592154 (E_RNA) where: Base-Base interactions energy: -339.087 where: short stacking energy: -145.705 Base-Backbone interact. energy: 0.174 local terms energy: -165.678657 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -490.609848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.609848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.742289 (E_RNA) where: Base-Base interactions energy: -316.762 where: short stacking energy: -145.935 Base-Backbone interact. energy: -0.100 local terms energy: -173.880688 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -31.879 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: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -488.400006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.400006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.472055 (E_RNA) where: Base-Base interactions energy: -328.493 where: short stacking energy: -149.471 Base-Backbone interact. energy: -1.274 local terms energy: -158.704254 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -43.888 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: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -449.330443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.330443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.711218 (E_RNA) where: Base-Base interactions energy: -307.808 where: short stacking energy: -135.701 Base-Backbone interact. energy: -0.151 local terms energy: -145.752429 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -449.174091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.174091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.887430 (E_RNA) where: Base-Base interactions energy: -294.025 where: short stacking energy: -137.993 Base-Backbone interact. energy: 1.079 local terms energy: -156.941217 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -456.004235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.004235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.373260 (E_RNA) where: Base-Base interactions energy: -304.704 where: short stacking energy: -120.397 Base-Backbone interact. energy: -0.543 local terms energy: -151.125718 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -29.586 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: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -405.602394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.602394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.195060 (E_RNA) where: Base-Base interactions energy: -260.664 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.765 local terms energy: -145.765752 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -413.847689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.847689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.960819 (E_RNA) where: Base-Base interactions energy: -275.213 where: short stacking energy: -113.917 Base-Backbone interact. energy: -2.295 local terms energy: -136.452650 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -391.948148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.948148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.279921 (E_RNA) where: Base-Base interactions energy: -274.833 where: short stacking energy: -108.053 Base-Backbone interact. energy: -0.345 local terms energy: -117.101926 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -375.348882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.348882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.166858 (E_RNA) where: Base-Base interactions energy: -246.756 where: short stacking energy: -104.077 Base-Backbone interact. energy: -0.809 local terms energy: -128.602042 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -524.320262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.320262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.661218 (E_RNA) where: Base-Base interactions energy: -343.738 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.795 local terms energy: -180.127638 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -478.879670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.879670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.351166 (E_RNA) where: Base-Base interactions energy: -321.926 where: short stacking energy: -137.434 Base-Backbone interact. energy: -0.521 local terms energy: -156.904413 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -480.471098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.471098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.609542 (E_RNA) where: Base-Base interactions energy: -310.822 where: short stacking energy: -149.606 Base-Backbone interact. energy: -0.845 local terms energy: -168.942084 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -36.019 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -459.976225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.976225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.524952 (E_RNA) where: Base-Base interactions energy: -304.803 where: short stacking energy: -122.294 Base-Backbone interact. energy: 0.234 local terms energy: -157.956070 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -450.646423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.646423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.019528 (E_RNA) where: Base-Base interactions energy: -309.034 where: short stacking energy: -122.396 Base-Backbone interact. energy: -0.715 local terms energy: -141.270643 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -28.566 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: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -434.918855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.918855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.770282 (E_RNA) where: Base-Base interactions energy: -271.535 where: short stacking energy: -118.746 Base-Backbone interact. energy: -0.527 local terms energy: -163.707350 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -435.002821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.002821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.560697 (E_RNA) where: Base-Base interactions energy: -282.664 where: short stacking energy: -131.110 Base-Backbone interact. energy: -0.396 local terms energy: -152.500194 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -394.506600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.506600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.072755 (E_RNA) where: Base-Base interactions energy: -276.014 where: short stacking energy: -116.214 Base-Backbone interact. energy: -0.508 local terms energy: -118.551271 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -392.419864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.419864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.654429 (E_RNA) where: Base-Base interactions energy: -258.924 where: short stacking energy: -115.887 Base-Backbone interact. energy: 2.859 local terms energy: -136.589898 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -32.504 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: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -370.820586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.820586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.649728 (E_RNA) where: Base-Base interactions energy: -241.710 where: short stacking energy: -105.469 Base-Backbone interact. energy: 0.267 local terms energy: -130.206282 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -507.332277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.332277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.364873 (E_RNA) where: Base-Base interactions energy: -327.506 where: short stacking energy: -145.752 Base-Backbone interact. energy: -1.082 local terms energy: -178.776723 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -43.042 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: 11 Temperature: 0.950000 Total energy: -490.936539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.936539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.241694 (E_RNA) where: Base-Base interactions energy: -324.912 where: short stacking energy: -147.628 Base-Backbone interact. energy: 5.039 local terms energy: -171.368832 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -38.106 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -471.682865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.682865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032354 (E_RNA) where: Base-Base interactions energy: -304.711 where: short stacking energy: -144.101 Base-Backbone interact. energy: -0.284 local terms energy: -167.036919 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -37.365 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -461.624271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.624271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.171918 (E_RNA) where: Base-Base interactions energy: -311.743 where: short stacking energy: -128.002 Base-Backbone interact. energy: -0.929 local terms energy: -152.499766 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 3.548 (S_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: 11 Temperature: 1.100000 Total energy: -424.528349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.528349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.914713 (E_RNA) where: Base-Base interactions energy: -288.934 where: short stacking energy: -121.427 Base-Backbone interact. energy: -1.729 local terms energy: -136.252501 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -439.994463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.994463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.256886 (E_RNA) where: Base-Base interactions energy: -304.685 where: short stacking energy: -117.669 Base-Backbone interact. energy: 1.693 local terms energy: -137.264943 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -24.321 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: 11 Temperature: 1.200000 Total energy: -412.022855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.022855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.270678 (E_RNA) where: Base-Base interactions energy: -272.056 where: short stacking energy: -119.187 Base-Backbone interact. energy: 0.575 local terms energy: -141.790490 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -405.411445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.411445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.447016 (E_RNA) where: Base-Base interactions energy: -270.149 where: short stacking energy: -121.400 Base-Backbone interact. energy: 1.604 local terms energy: -136.901764 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -34.471 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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -389.786143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.786143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.070038 (E_RNA) where: Base-Base interactions energy: -259.343 where: short stacking energy: -105.605 Base-Backbone interact. energy: 1.530 local terms energy: -132.256776 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -25.974 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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -395.205918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.205918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.286538 (E_RNA) where: Base-Base interactions energy: -258.944 where: short stacking energy: -119.130 Base-Backbone interact. energy: -0.906 local terms energy: -136.436760 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -492.949845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.949845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.994517 (E_RNA) where: Base-Base interactions energy: -332.196 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.211 local terms energy: -160.588210 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -36.941 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -508.692739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.692739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.809269 (E_RNA) where: Base-Base interactions energy: -350.945 where: short stacking energy: -151.774 Base-Backbone interact. energy: -0.484 local terms energy: -157.380292 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -36.835 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: 12 Temperature: 1.000000 Total energy: -465.808393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.808393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.537558 (E_RNA) where: Base-Base interactions energy: -304.422 where: short stacking energy: -122.326 Base-Backbone interact. energy: 0.090 local terms energy: -162.205663 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -30.884 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: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -471.077831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.077831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.100218 (E_RNA) where: Base-Base interactions energy: -312.879 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.618 local terms energy: -161.603752 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 4.022 (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: 12 Temperature: 1.100000 Total energy: -438.343447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.343447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.536007 (E_RNA) where: Base-Base interactions energy: -305.407 where: short stacking energy: -119.693 Base-Backbone interact. energy: 2.044 local terms energy: -135.173711 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -27.911 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: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -428.468780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.468780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.775535 (E_RNA) where: Base-Base interactions energy: -285.846 where: short stacking energy: -125.450 Base-Backbone interact. energy: 0.868 local terms energy: -150.797787 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 7.307 (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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -416.047998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.047998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.363226 (E_RNA) where: Base-Base interactions energy: -273.997 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.066 local terms energy: -142.300870 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -405.805934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.805934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.256385 (E_RNA) where: Base-Base interactions energy: -271.672 where: short stacking energy: -109.949 Base-Backbone interact. energy: 2.243 local terms energy: -136.827077 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -392.459246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.459246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.309696 (E_RNA) where: Base-Base interactions energy: -241.573 where: short stacking energy: -106.854 Base-Backbone interact. energy: 0.594 local terms energy: -152.330452 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -375.779171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.779171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.804865 (E_RNA) where: Base-Base interactions energy: -235.610 where: short stacking energy: -99.640 Base-Backbone interact. energy: -0.260 local terms energy: -141.935278 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -515.562682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.562682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.891095 (E_RNA) where: Base-Base interactions energy: -348.182 where: short stacking energy: -150.573 Base-Backbone interact. energy: 1.060 local terms energy: -168.768319 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -34.682 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -510.456144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.456144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.784945 (E_RNA) where: Base-Base interactions energy: -338.662 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.213 local terms energy: -171.910250 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -495.198248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.198248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.840512 (E_RNA) where: Base-Base interactions energy: -337.752 where: short stacking energy: -148.679 Base-Backbone interact. energy: -0.374 local terms energy: -157.715072 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -454.782754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.782754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.281707 (E_RNA) where: Base-Base interactions energy: -310.440 where: short stacking energy: -133.110 Base-Backbone interact. energy: -1.296 local terms energy: -146.546052 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -445.278879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.278879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.714320 (E_RNA) where: Base-Base interactions energy: -291.714 where: short stacking energy: -123.096 Base-Backbone interact. energy: -0.939 local terms energy: -153.061647 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -428.768284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.768284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.561960 (E_RNA) where: Base-Base interactions energy: -281.927 where: short stacking energy: -126.048 Base-Backbone interact. energy: -0.086 local terms energy: -148.548798 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -416.523555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.523555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.494727 (E_RNA) where: Base-Base interactions energy: -286.885 where: short stacking energy: -121.886 Base-Backbone interact. energy: -0.510 local terms energy: -130.099705 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.971 (S_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: 13 Temperature: 1.250000 Total energy: -412.604236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.604236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.131328 (E_RNA) where: Base-Base interactions energy: -262.410 where: short stacking energy: -108.437 Base-Backbone interact. energy: -0.023 local terms energy: -150.698620 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -31.741 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -390.717504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.717504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.739676 (E_RNA) where: Base-Base interactions energy: -259.863 where: short stacking energy: -117.929 Base-Backbone interact. energy: 1.358 local terms energy: -133.234580 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 1.022 (S_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: 13 Temperature: 1.350000 Total energy: -367.897937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.897937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.371000 (E_RNA) where: Base-Base interactions energy: -252.553 where: short stacking energy: -100.133 Base-Backbone interact. energy: -0.520 local terms energy: -115.297903 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -19.757 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: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -515.225649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.225649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.258028 (E_RNA) where: Base-Base interactions energy: -350.460 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.321 local terms energy: -164.477347 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -44.055 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: 14 Temperature: 0.950000 Total energy: -494.564621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.564621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.149036 (E_RNA) where: Base-Base interactions energy: -333.122 where: short stacking energy: -148.438 Base-Backbone interact. energy: 0.365 local terms energy: -162.392084 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -491.515048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.515048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.888828 (E_RNA) where: Base-Base interactions energy: -332.855 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.205 local terms energy: -158.828937 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -460.946439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.946439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.329439 (E_RNA) where: Base-Base interactions energy: -311.888 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.519 local terms energy: -149.922248 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 1.383 (S_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: 14 Temperature: 1.100000 Total energy: -455.470251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.470251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.576464 (E_RNA) where: Base-Base interactions energy: -287.514 where: short stacking energy: -132.002 Base-Backbone interact. energy: -0.139 local terms energy: -167.923701 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -36.184 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: 14 Temperature: 1.150000 Total energy: -435.308125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.308125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.339721 (E_RNA) where: Base-Base interactions energy: -286.173 where: short stacking energy: -123.364 Base-Backbone interact. energy: 1.579 local terms energy: -150.746466 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -30.041 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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -438.387170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.387170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.823381 (E_RNA) where: Base-Base interactions energy: -287.062 where: short stacking energy: -123.348 Base-Backbone interact. energy: 2.628 local terms energy: -154.389839 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -33.423 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -399.234347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.234347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.146213 (E_RNA) where: Base-Base interactions energy: -282.969 where: short stacking energy: -122.205 Base-Backbone interact. energy: 0.285 local terms energy: -118.461795 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -25.694 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: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -396.288514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.288514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.132078 (E_RNA) where: Base-Base interactions energy: -267.056 where: short stacking energy: -111.755 Base-Backbone interact. energy: 0.475 local terms energy: -130.550742 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -371.583689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.583689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.934563 (E_RNA) where: Base-Base interactions energy: -249.751 where: short stacking energy: -103.972 Base-Backbone interact. energy: 0.337 local terms energy: -122.520080 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -20.534 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -519.698386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.698386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.970154 (E_RNA) where: Base-Base interactions energy: -351.842 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.075 local terms energy: -168.053161 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -45.216 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: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -492.163723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.163723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.597953 (E_RNA) where: Base-Base interactions energy: -328.373 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.417 local terms energy: -163.807708 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -462.042477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.042477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.549391 (E_RNA) where: Base-Base interactions energy: -312.397 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.630 local terms energy: -149.521615 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -490.248925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.248925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.455788 (E_RNA) where: Base-Base interactions energy: -330.991 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.016 local terms energy: -159.448101 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -41.782 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: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -453.180663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.180663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.624921 (E_RNA) where: Base-Base interactions energy: -320.068 where: short stacking energy: -122.572 Base-Backbone interact. energy: 1.072 local terms energy: -136.629135 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -444.729627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.729627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.924071 (E_RNA) where: Base-Base interactions energy: -305.132 where: short stacking energy: -137.927 Base-Backbone interact. energy: -0.178 local terms energy: -139.613651 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -414.400378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.400378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.859685 (E_RNA) where: Base-Base interactions energy: -279.249 where: short stacking energy: -117.369 Base-Backbone interact. energy: -2.480 local terms energy: -133.130795 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -27.386 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: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -388.408905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.408905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.621899 (E_RNA) where: Base-Base interactions energy: -264.652 where: short stacking energy: -109.912 Base-Backbone interact. energy: -1.699 local terms energy: -122.270168 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -27.179 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -404.421996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.421996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.468351 (E_RNA) where: Base-Base interactions energy: -262.192 where: short stacking energy: -108.117 Base-Backbone interact. energy: 0.777 local terms energy: -143.053753 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -376.936537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.936537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.941247 (E_RNA) where: Base-Base interactions energy: -242.117 where: short stacking energy: -96.725 Base-Backbone interact. energy: 1.030 local terms energy: -136.854076 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -523.434912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.434912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.547040 (E_RNA) where: Base-Base interactions energy: -356.725 where: short stacking energy: -152.522 Base-Backbone interact. energy: -1.002 local terms energy: -165.820063 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -41.932 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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -491.542955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.542955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.196688 (E_RNA) where: Base-Base interactions energy: -317.091 where: short stacking energy: -149.294 Base-Backbone interact. energy: -0.574 local terms energy: -174.531809 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -465.151773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.151773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.408529 (E_RNA) where: Base-Base interactions energy: -315.843 where: short stacking energy: -133.732 Base-Backbone interact. energy: -1.649 local terms energy: -147.916709 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -25.229 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: 16 Temperature: 1.050000 Total energy: -450.337127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.337127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.569978 (E_RNA) where: Base-Base interactions energy: -291.593 where: short stacking energy: -134.521 Base-Backbone interact. energy: 0.602 local terms energy: -159.578968 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -28.554 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: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -437.667514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.667514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.791384 (E_RNA) where: Base-Base interactions energy: -291.422 where: short stacking energy: -113.357 Base-Backbone interact. energy: 0.065 local terms energy: -149.434076 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 3.124 (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: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -427.229287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.229287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.283875 (E_RNA) where: Base-Base interactions energy: -292.833 where: short stacking energy: -113.467 Base-Backbone interact. energy: 4.117 local terms energy: -138.567862 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -27.212 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: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -421.608723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.608723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.528430 (E_RNA) where: Base-Base interactions energy: -278.539 where: short stacking energy: -125.681 Base-Backbone interact. energy: -0.851 local terms energy: -143.138338 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -34.364 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: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -377.368290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.368290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.678760 (E_RNA) where: Base-Base interactions energy: -243.837 where: short stacking energy: -106.774 Base-Backbone interact. energy: -1.884 local terms energy: -131.957282 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -391.054784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.054784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.366704 (E_RNA) where: Base-Base interactions energy: -259.205 where: short stacking energy: -108.684 Base-Backbone interact. energy: -0.443 local terms energy: -131.718265 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -19.713 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: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -368.026359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.026359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.962519 (E_RNA) where: Base-Base interactions energy: -234.448 where: short stacking energy: -101.933 Base-Backbone interact. energy: -0.563 local terms energy: -133.951289 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -527.954505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.954505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.338458 (E_RNA) where: Base-Base interactions energy: -361.404 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.734 local terms energy: -166.200804 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -490.078603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.078603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.373900 (E_RNA) where: Base-Base interactions energy: -314.201 where: short stacking energy: -135.408 Base-Backbone interact. energy: -0.453 local terms energy: -175.720451 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -38.530 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: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -501.689399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.689399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.919115 (E_RNA) where: Base-Base interactions energy: -326.726 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.111 local terms energy: -175.081811 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -44.646 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: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -436.374025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.374025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.848997 (E_RNA) where: Base-Base interactions energy: -291.697 where: short stacking energy: -113.972 Base-Backbone interact. energy: -0.963 local terms energy: -144.189040 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -454.216258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.216258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.562719 (E_RNA) where: Base-Base interactions energy: -307.003 where: short stacking energy: -116.191 Base-Backbone interact. energy: -0.448 local terms energy: -150.111625 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -446.540122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.540122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.766138 (E_RNA) where: Base-Base interactions energy: -293.738 where: short stacking energy: -131.787 Base-Backbone interact. energy: 0.203 local terms energy: -153.231024 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -39.693 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: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -413.207692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.207692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.762568 (E_RNA) where: Base-Base interactions energy: -265.268 where: short stacking energy: -113.642 Base-Backbone interact. energy: 0.807 local terms energy: -149.301605 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -403.633179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.633179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.275160 (E_RNA) where: Base-Base interactions energy: -264.558 where: short stacking energy: -114.950 Base-Backbone interact. energy: -0.737 local terms energy: -139.980160 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 1.642 (S_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: 17 Temperature: 1.300000 Total energy: -379.284400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.284400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.053318 (E_RNA) where: Base-Base interactions energy: -246.269 where: short stacking energy: -106.288 Base-Backbone interact. energy: -0.838 local terms energy: -132.947062 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -378.502002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.502002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.885679 (E_RNA) where: Base-Base interactions energy: -245.788 where: short stacking energy: -93.529 Base-Backbone interact. energy: 0.063 local terms energy: -133.160472 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -511.911864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.911864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.277168 (E_RNA) where: Base-Base interactions energy: -347.797 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.897 local terms energy: -163.582541 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -37.492 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -516.755447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.755447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.879530 (E_RNA) where: Base-Base interactions energy: -339.498 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.831 local terms energy: -176.550415 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -41.221 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: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -474.119565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.119565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.649399 (E_RNA) where: Base-Base interactions energy: -316.795 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.784 local terms energy: -157.070562 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -449.046536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.046536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.184059 (E_RNA) where: Base-Base interactions energy: -286.020 where: short stacking energy: -132.309 Base-Backbone interact. energy: -1.387 local terms energy: -161.777021 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -31.168 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: 18 Temperature: 1.100000 Total energy: -445.012554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.012554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.343805 (E_RNA) where: Base-Base interactions energy: -295.522 where: short stacking energy: -117.324 Base-Backbone interact. energy: -0.704 local terms energy: -149.117677 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -457.756352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.756352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.230978 (E_RNA) where: Base-Base interactions energy: -304.983 where: short stacking energy: -124.898 Base-Backbone interact. energy: 0.373 local terms energy: -156.621075 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 3.475 (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: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -394.535901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.535901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.919449 (E_RNA) where: Base-Base interactions energy: -271.228 where: short stacking energy: -108.556 Base-Backbone interact. energy: -0.558 local terms energy: -123.132607 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -389.225033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.225033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.263179 (E_RNA) where: Base-Base interactions energy: -255.841 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.619 local terms energy: -133.802984 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -363.906027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.906027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.450076 (E_RNA) where: Base-Base interactions energy: -246.288 where: short stacking energy: -118.156 Base-Backbone interact. energy: 1.229 local terms energy: -119.391224 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -401.624114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.624114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.208054 (E_RNA) where: Base-Base interactions energy: -270.113 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.553 local terms energy: -131.542273 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -523.471374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.471374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.847582 (E_RNA) where: Base-Base interactions energy: -357.432 where: short stacking energy: -151.567 Base-Backbone interact. energy: -1.147 local terms energy: -165.268210 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -495.504733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.504733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.675281 (E_RNA) where: Base-Base interactions energy: -319.394 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.163 local terms energy: -176.118610 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -498.620475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.620475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.199228 (E_RNA) where: Base-Base interactions energy: -322.296 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.151 local terms energy: -176.751966 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -468.470924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.470924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.605039 (E_RNA) where: Base-Base interactions energy: -299.945 where: short stacking energy: -116.842 Base-Backbone interact. energy: 0.543 local terms energy: -169.203273 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -37.329 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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -436.194433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.194433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.545779 (E_RNA) where: Base-Base interactions energy: -276.224 where: short stacking energy: -126.735 Base-Backbone interact. energy: -0.506 local terms energy: -162.815751 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -422.558723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.558723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.863242 (E_RNA) where: Base-Base interactions energy: -287.622 where: short stacking energy: -104.610 Base-Backbone interact. energy: -0.747 local terms energy: -136.493867 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 2.305 (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: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -412.666142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.666142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.999305 (E_RNA) where: Base-Base interactions energy: -284.711 where: short stacking energy: -110.562 Base-Backbone interact. energy: 0.742 local terms energy: -130.030583 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -398.827232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.827232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.482695 (E_RNA) where: Base-Base interactions energy: -266.071 where: short stacking energy: -107.213 Base-Backbone interact. energy: 2.945 local terms energy: -136.356781 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -404.808630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.808630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.474240 (E_RNA) where: Base-Base interactions energy: -278.312 where: short stacking energy: -127.104 Base-Backbone interact. energy: -0.629 local terms energy: -126.532833 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -391.761220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.761220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.172340 (E_RNA) where: Base-Base interactions energy: -263.234 where: short stacking energy: -103.606 Base-Backbone interact. energy: -0.580 local terms energy: -128.358316 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -502.999278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.999278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.156457 (E_RNA) where: Base-Base interactions energy: -326.948 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.187 local terms energy: -176.020612 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -40.329 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: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -516.163726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.163726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.472001 (E_RNA) where: Base-Base interactions energy: -343.046 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.760 local terms energy: -172.666137 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -471.278553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.278553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.791437 (E_RNA) where: Base-Base interactions energy: -305.830 where: short stacking energy: -130.220 Base-Backbone interact. energy: -0.597 local terms energy: -165.363798 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -472.099432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.099432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.186260 (E_RNA) where: Base-Base interactions energy: -319.446 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.190 local terms energy: -152.550445 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -38.353 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: 20 Temperature: 1.100000 Total energy: -452.701185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.701185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.291110 (E_RNA) where: Base-Base interactions energy: -305.226 where: short stacking energy: -127.461 Base-Backbone interact. energy: -0.080 local terms energy: -147.986009 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -385.973509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.973509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.261553 (E_RNA) where: Base-Base interactions energy: -248.651 where: short stacking energy: -111.543 Base-Backbone interact. energy: -0.201 local terms energy: -142.409695 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -16.380 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: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -439.227603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.227603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.538600 (E_RNA) where: Base-Base interactions energy: -275.212 where: short stacking energy: -110.265 Base-Backbone interact. energy: -1.237 local terms energy: -163.090156 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -33.290 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: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -405.491280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.491280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.619661 (E_RNA) where: Base-Base interactions energy: -277.386 where: short stacking energy: -110.203 Base-Backbone interact. energy: 0.289 local terms energy: -128.522894 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -28.907 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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -401.540884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.540884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.245955 (E_RNA) where: Base-Base interactions energy: -260.616 where: short stacking energy: -108.906 Base-Backbone interact. energy: -1.382 local terms energy: -141.248236 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -384.247203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.247203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.667439 (E_RNA) where: Base-Base interactions energy: -247.241 where: short stacking energy: -102.919 Base-Backbone interact. energy: -0.201 local terms energy: -137.225703 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -22.212 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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -509.695702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.695702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.815174 (E_RNA) where: Base-Base interactions energy: -334.319 where: short stacking energy: -161.101 Base-Backbone interact. energy: -1.644 local terms energy: -173.851777 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -43.903 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: 21 Temperature: 0.950000 Total energy: -524.328703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.328703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.414549 (E_RNA) where: Base-Base interactions energy: -357.094 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.771 local terms energy: -166.550195 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -43.508 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -486.599125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.599125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.242530 (E_RNA) where: Base-Base interactions energy: -311.970 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.189 local terms energy: -175.083866 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -38.860 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -468.970837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.970837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.077803 (E_RNA) where: Base-Base interactions energy: -311.744 where: short stacking energy: -130.384 Base-Backbone interact. energy: -0.745 local terms energy: -156.588805 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -35.430 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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -457.802032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.802032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.067024 (E_RNA) where: Base-Base interactions energy: -304.894 where: short stacking energy: -134.314 Base-Backbone interact. energy: -1.427 local terms energy: -151.746235 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -34.141 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: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -424.580628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.580628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.374306 (E_RNA) where: Base-Base interactions energy: -267.338 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.720 local terms energy: -157.316705 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -385.504732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.504732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.895387 (E_RNA) where: Base-Base interactions energy: -254.686 where: short stacking energy: -103.123 Base-Backbone interact. energy: 2.195 local terms energy: -135.404399 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -400.181694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.181694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.288540 (E_RNA) where: Base-Base interactions energy: -264.479 where: short stacking energy: -110.326 Base-Backbone interact. energy: -1.828 local terms energy: -133.981584 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -29.512 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: 21 Temperature: 1.300000 Total energy: -412.340997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.340997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.730247 (E_RNA) where: Base-Base interactions energy: -274.322 where: short stacking energy: -120.652 Base-Backbone interact. energy: -1.065 local terms energy: -137.343899 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -373.226371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.226371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.409813 (E_RNA) where: Base-Base interactions energy: -241.379 where: short stacking energy: -91.831 Base-Backbone interact. energy: -0.588 local terms energy: -131.442811 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -13.506 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: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -549.031196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.031196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.101195 (E_RNA) where: Base-Base interactions energy: -370.855 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.830 local terms energy: -177.415938 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -40.043 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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -496.319594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.319594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.469165 (E_RNA) where: Base-Base interactions energy: -328.371 where: short stacking energy: -148.514 Base-Backbone interact. energy: 0.811 local terms energy: -168.909382 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -40.071 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: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -477.560656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.560656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.930209 (E_RNA) where: Base-Base interactions energy: -308.692 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.023 local terms energy: -169.215107 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -39.770 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -468.315041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.315041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.828428 (E_RNA) where: Base-Base interactions energy: -307.075 where: short stacking energy: -136.408 Base-Backbone interact. energy: -0.438 local terms energy: -161.315868 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -450.883256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.883256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.066478 (E_RNA) where: Base-Base interactions energy: -293.636 where: short stacking energy: -125.553 Base-Backbone interact. energy: -1.421 local terms energy: -156.009024 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -33.288 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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -432.962222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.962222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.357865 (E_RNA) where: Base-Base interactions energy: -282.072 where: short stacking energy: -127.635 Base-Backbone interact. energy: -0.132 local terms energy: -151.153917 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -34.442 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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -396.926399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.926399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.036265 (E_RNA) where: Base-Base interactions energy: -271.195 where: short stacking energy: -119.161 Base-Backbone interact. energy: 1.000 local terms energy: -126.841021 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -25.640 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: 22 Temperature: 1.250000 Total energy: -361.492004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.492004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.650127 (E_RNA) where: Base-Base interactions energy: -243.583 where: short stacking energy: -105.884 Base-Backbone interact. energy: -1.780 local terms energy: -118.287243 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 2.158 (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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -374.068232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.068232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.761817 (E_RNA) where: Base-Base interactions energy: -237.765 where: short stacking energy: -96.746 Base-Backbone interact. energy: -0.196 local terms energy: -136.801087 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -400.157024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.157024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.551546 (E_RNA) where: Base-Base interactions energy: -267.913 where: short stacking energy: -102.885 Base-Backbone interact. energy: 0.587 local terms energy: -133.225754 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -551.587602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.587602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.198490 (E_RNA) where: Base-Base interactions energy: -386.464 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.761 local terms energy: -164.972797 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -484.947158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.947158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.984043 (E_RNA) where: Base-Base interactions energy: -319.130 where: short stacking energy: -148.783 Base-Backbone interact. energy: -1.118 local terms energy: -164.736006 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -37.354 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: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -494.216680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.216680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.366007 (E_RNA) where: Base-Base interactions energy: -316.716 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.380 local terms energy: -177.270621 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -37.577 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: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -476.985642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.985642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.547426 (E_RNA) where: Base-Base interactions energy: -308.807 where: short stacking energy: -157.056 Base-Backbone interact. energy: 0.266 local terms energy: -169.006280 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -442.763591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.763591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.985781 (E_RNA) where: Base-Base interactions energy: -285.189 where: short stacking energy: -118.408 Base-Backbone interact. energy: 0.271 local terms energy: -159.068096 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 1.222 (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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -422.572082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.572082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.246335 (E_RNA) where: Base-Base interactions energy: -293.586 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.290 local terms energy: -129.370202 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -418.512970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.512970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.663870 (E_RNA) where: Base-Base interactions energy: -277.723 where: short stacking energy: -113.808 Base-Backbone interact. energy: -0.146 local terms energy: -140.795508 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -18.954 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: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -396.119677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.119677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.341283 (E_RNA) where: Base-Base interactions energy: -264.369 where: short stacking energy: -112.910 Base-Backbone interact. energy: -1.263 local terms energy: -130.709925 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -24.018 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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -345.499442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.499442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.287324 (E_RNA) where: Base-Base interactions energy: -219.192 where: short stacking energy: -98.543 Base-Backbone interact. energy: -0.630 local terms energy: -129.465337 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -383.344209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.344209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.470332 (E_RNA) where: Base-Base interactions energy: -254.738 where: short stacking energy: -112.861 Base-Backbone interact. energy: -0.837 local terms energy: -128.895769 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 1.126 (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: 24 Temperature: 0.900000 Total energy: -530.506415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.506415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.694815 (E_RNA) where: Base-Base interactions energy: -355.649 where: short stacking energy: -160.567 Base-Backbone interact. energy: -1.039 local terms energy: -174.006760 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -43.279 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: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -508.143142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.143142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.813720 (E_RNA) where: Base-Base interactions energy: -333.196 where: short stacking energy: -161.266 Base-Backbone interact. energy: -2.637 local terms energy: -172.981488 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -483.343745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.343745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.801502 (E_RNA) where: Base-Base interactions energy: -310.215 where: short stacking energy: -141.339 Base-Backbone interact. energy: -0.283 local terms energy: -173.303918 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -39.681 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: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -482.842571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.842571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.407684 (E_RNA) where: Base-Base interactions energy: -324.987 where: short stacking energy: -127.779 Base-Backbone interact. energy: -1.008 local terms energy: -157.412845 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -454.495947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.495947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.611969 (E_RNA) where: Base-Base interactions energy: -293.987 where: short stacking energy: -135.046 Base-Backbone interact. energy: 0.433 local terms energy: -161.057608 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -34.263 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: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -425.519363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.519363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.041509 (E_RNA) where: Base-Base interactions energy: -283.455 where: short stacking energy: -114.892 Base-Backbone interact. energy: 0.960 local terms energy: -143.546819 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -32.043 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: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -401.876153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.876153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.980921 (E_RNA) where: Base-Base interactions energy: -261.475 where: short stacking energy: -100.495 Base-Backbone interact. energy: -1.774 local terms energy: -138.732449 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -27.280 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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -416.530135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.530135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.677455 (E_RNA) where: Base-Base interactions energy: -282.775 where: short stacking energy: -125.323 Base-Backbone interact. energy: -0.279 local terms energy: -133.623124 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -30.367 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: 24 Temperature: 1.300000 Total energy: -391.641264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.641264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.212987 (E_RNA) where: Base-Base interactions energy: -241.679 where: short stacking energy: -105.277 Base-Backbone interact. energy: 0.573 local terms energy: -151.107104 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -29.122 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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -391.112511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.112511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.405513 (E_RNA) where: Base-Base interactions energy: -262.188 where: short stacking energy: -98.623 Base-Backbone interact. energy: -1.302 local terms energy: -127.915973 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -25.068 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: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -520.661492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.661492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.055404 (E_RNA) where: Base-Base interactions energy: -352.898 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.619 local terms energy: -167.538619 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -38.892 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -479.838235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.838235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.958098 (E_RNA) where: Base-Base interactions energy: -327.722 where: short stacking energy: -152.513 Base-Backbone interact. energy: 0.956 local terms energy: -153.192174 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -36.085 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: 25 Temperature: 1.000000 Total energy: -483.316268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.316268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.618603 (E_RNA) where: Base-Base interactions energy: -320.232 where: short stacking energy: -142.867 Base-Backbone interact. energy: 0.999 local terms energy: -164.386165 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -38.563 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: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -457.560575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.560575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.285337 (E_RNA) where: Base-Base interactions energy: -294.050 where: short stacking energy: -131.263 Base-Backbone interact. energy: 0.802 local terms energy: -165.037859 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -467.850421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.850421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.017777 (E_RNA) where: Base-Base interactions energy: -297.663 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.693 local terms energy: -169.662096 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -34.141 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: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -446.620591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.620591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.831308 (E_RNA) where: Base-Base interactions energy: -300.018 where: short stacking energy: -130.403 Base-Backbone interact. energy: -0.554 local terms energy: -146.259237 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -31.922 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: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -395.701800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.701800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.847206 (E_RNA) where: Base-Base interactions energy: -258.434 where: short stacking energy: -105.127 Base-Backbone interact. energy: 0.238 local terms energy: -137.651401 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -408.202716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.202716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.711748 (E_RNA) where: Base-Base interactions energy: -271.482 where: short stacking energy: -101.756 Base-Backbone interact. energy: 1.259 local terms energy: -138.489014 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -384.296540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.296540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.653934 (E_RNA) where: Base-Base interactions energy: -250.310 where: short stacking energy: -101.194 Base-Backbone interact. energy: 0.592 local terms energy: -134.936096 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -23.893 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: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -379.691933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.691933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.059914 (E_RNA) where: Base-Base interactions energy: -258.368 where: short stacking energy: -115.193 Base-Backbone interact. energy: -0.684 local terms energy: -121.007961 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -24.757 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: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -548.082932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.082932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.247954 (E_RNA) where: Base-Base interactions energy: -367.950 where: short stacking energy: -147.346 Base-Backbone interact. energy: -1.864 local terms energy: -178.433965 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -43.531 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: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -499.943468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.943468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.276144 (E_RNA) where: Base-Base interactions energy: -332.241 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.049 local terms energy: -167.986286 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -454.657386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.657386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.005820 (E_RNA) where: Base-Base interactions energy: -291.488 where: short stacking energy: -128.427 Base-Backbone interact. energy: -1.334 local terms energy: -162.183387 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -27.090 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: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -466.108350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.108350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.551980 (E_RNA) where: Base-Base interactions energy: -296.623 where: short stacking energy: -132.287 Base-Backbone interact. energy: -0.640 local terms energy: -169.289465 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -457.667315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.667315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.845929 (E_RNA) where: Base-Base interactions energy: -304.736 where: short stacking energy: -125.837 Base-Backbone interact. energy: -1.345 local terms energy: -151.764973 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -30.400 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: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -413.178121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.178121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.670627 (E_RNA) where: Base-Base interactions energy: -278.279 where: short stacking energy: -128.822 Base-Backbone interact. energy: -0.442 local terms energy: -134.949670 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -424.916750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.916750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.641255 (E_RNA) where: Base-Base interactions energy: -272.647 where: short stacking energy: -111.104 Base-Backbone interact. energy: 0.803 local terms energy: -153.797355 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -388.014280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.014280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.303035 (E_RNA) where: Base-Base interactions energy: -254.319 where: short stacking energy: -108.208 Base-Backbone interact. energy: -0.775 local terms energy: -133.208617 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -24.046 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: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -401.210797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.210797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.740365 (E_RNA) where: Base-Base interactions energy: -265.895 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.612 local terms energy: -137.233094 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 2.530 (S_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: 26 Temperature: 1.350000 Total energy: -380.171825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.171825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.872978 (E_RNA) where: Base-Base interactions energy: -244.307 where: short stacking energy: -105.005 Base-Backbone interact. energy: -1.510 local terms energy: -135.056012 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -556.576334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.576334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.866288 (E_RNA) where: Base-Base interactions energy: -385.260 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.392 local terms energy: -171.213456 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -43.773 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -497.936901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.936901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.794652 (E_RNA) where: Base-Base interactions energy: -326.270 where: short stacking energy: -162.634 Base-Backbone interact. energy: -1.077 local terms energy: -171.447524 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -485.522352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.522352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.117009 (E_RNA) where: Base-Base interactions energy: -313.963 where: short stacking energy: -144.189 Base-Backbone interact. energy: 0.836 local terms energy: -172.989548 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -40.180 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: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -466.107140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.107140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.526352 (E_RNA) where: Base-Base interactions energy: -308.638 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.229 local terms energy: -157.659301 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -442.403905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.403905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.872711 (E_RNA) where: Base-Base interactions energy: -302.252 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.134 local terms energy: -140.485976 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -22.192 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: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -434.577358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.577358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.203840 (E_RNA) where: Base-Base interactions energy: -299.703 where: short stacking energy: -125.426 Base-Backbone interact. energy: -0.635 local terms energy: -134.865575 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -425.914138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.914138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.263098 (E_RNA) where: Base-Base interactions energy: -269.017 where: short stacking energy: -116.281 Base-Backbone interact. energy: 0.252 local terms energy: -157.497669 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -36.139 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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -418.786043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.786043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.313573 (E_RNA) where: Base-Base interactions energy: -288.457 where: short stacking energy: -118.052 Base-Backbone interact. energy: 5.121 local terms energy: -135.977880 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -30.371 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: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -378.450401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.450401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.607617 (E_RNA) where: Base-Base interactions energy: -245.692 where: short stacking energy: -94.315 Base-Backbone interact. energy: -0.416 local terms energy: -132.499493 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -23.656 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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -397.036685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.036685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.285764 (E_RNA) where: Base-Base interactions energy: -268.676 where: short stacking energy: -112.052 Base-Backbone interact. energy: -0.238 local terms energy: -128.372213 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -21.173 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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -546.732444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.732444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.087278 (E_RNA) where: Base-Base interactions energy: -363.891 where: short stacking energy: -158.675 Base-Backbone interact. energy: -1.223 local terms energy: -181.973115 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -42.580 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -508.939139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.939139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.349654 (E_RNA) where: Base-Base interactions energy: -337.128 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.386 local terms energy: -171.835339 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -485.668360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.668360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.069437 (E_RNA) where: Base-Base interactions energy: -332.534 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.987 local terms energy: -152.548226 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -36.551 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: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -460.714934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.714934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.971529 (E_RNA) where: Base-Base interactions energy: -292.049 where: short stacking energy: -132.033 Base-Backbone interact. energy: -0.566 local terms energy: -168.356066 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -39.223 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: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -454.307296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.307296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.510652 (E_RNA) where: Base-Base interactions energy: -315.552 where: short stacking energy: -124.058 Base-Backbone interact. energy: -0.285 local terms energy: -138.673909 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -30.514 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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -435.887162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.887162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.044225 (E_RNA) where: Base-Base interactions energy: -296.718 where: short stacking energy: -118.320 Base-Backbone interact. energy: -0.190 local terms energy: -139.136307 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -28.336 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -419.124744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.124744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.490766 (E_RNA) where: Base-Base interactions energy: -284.995 where: short stacking energy: -123.744 Base-Backbone interact. energy: 0.667 local terms energy: -135.161985 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -35.823 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: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -406.232625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.232625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.788896 (E_RNA) where: Base-Base interactions energy: -270.619 where: short stacking energy: -114.004 Base-Backbone interact. energy: 1.092 local terms energy: -137.262297 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -393.990807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.990807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.045877 (E_RNA) where: Base-Base interactions energy: -246.189 where: short stacking energy: -108.323 Base-Backbone interact. energy: -0.928 local terms energy: -147.928692 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -356.139109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.139109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.845123 (E_RNA) where: Base-Base interactions energy: -232.122 where: short stacking energy: -104.909 Base-Backbone interact. energy: 1.839 local terms energy: -126.562096 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -566.246984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.246984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407675 (E_RNA) where: Base-Base interactions energy: -389.536 where: short stacking energy: -177.143 Base-Backbone interact. energy: 0.287 local terms energy: -177.158685 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.742 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -498.465328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.465328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.825539 (E_RNA) where: Base-Base interactions energy: -324.629 where: short stacking energy: -139.310 Base-Backbone interact. energy: -0.949 local terms energy: -173.247304 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -473.290037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.290037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.562751 (E_RNA) where: Base-Base interactions energy: -299.941 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.160 local terms energy: -173.461860 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -40.740 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: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -479.134616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.134616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.589063 (E_RNA) where: Base-Base interactions energy: -317.839 where: short stacking energy: -141.011 Base-Backbone interact. energy: -2.178 local terms energy: -159.571939 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -40.165 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -448.804855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.804855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.029429 (E_RNA) where: Base-Base interactions energy: -289.801 where: short stacking energy: -128.651 Base-Backbone interact. energy: -0.332 local terms energy: -158.895962 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -446.730844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.730844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.100314 (E_RNA) where: Base-Base interactions energy: -292.241 where: short stacking energy: -127.678 Base-Backbone interact. energy: -0.176 local terms energy: -154.683563 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -36.764 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: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -425.047304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.047304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.348102 (E_RNA) where: Base-Base interactions energy: -267.694 where: short stacking energy: -102.396 Base-Backbone interact. energy: -0.576 local terms energy: -157.078091 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -412.658457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.658457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.126673 (E_RNA) where: Base-Base interactions energy: -274.447 where: short stacking energy: -115.476 Base-Backbone interact. energy: -0.502 local terms energy: -138.178527 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -390.303001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.303001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.860680 (E_RNA) where: Base-Base interactions energy: -265.360 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.409 local terms energy: -125.091593 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -381.321596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.321596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.906120 (E_RNA) where: Base-Base interactions energy: -256.854 where: short stacking energy: -99.656 Base-Backbone interact. energy: -0.522 local terms energy: -136.529807 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 12.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -551.414582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.414582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.655879 (E_RNA) where: Base-Base interactions energy: -376.282 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.975 local terms energy: -174.398639 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -505.370275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.370275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.588894 (E_RNA) where: Base-Base interactions energy: -326.758 where: short stacking energy: -139.463 Base-Backbone interact. energy: -1.406 local terms energy: -177.424830 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -37.471 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: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -480.051182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.051182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.268604 (E_RNA) where: Base-Base interactions energy: -311.811 where: short stacking energy: -139.475 Base-Backbone interact. energy: -0.299 local terms energy: -168.159351 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -37.405 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: 30 Temperature: 1.050000 Total energy: -455.315974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.315974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.658554 (E_RNA) where: Base-Base interactions energy: -294.956 where: short stacking energy: -124.384 Base-Backbone interact. energy: -0.991 local terms energy: -159.711009 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -465.209649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.209649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.699704 (E_RNA) where: Base-Base interactions energy: -308.114 where: short stacking energy: -135.785 Base-Backbone interact. energy: -1.805 local terms energy: -155.780996 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -445.286002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.286002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.499994 (E_RNA) where: Base-Base interactions energy: -298.682 where: short stacking energy: -129.404 Base-Backbone interact. energy: 0.290 local terms energy: -147.107946 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -431.932803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.932803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.015156 (E_RNA) where: Base-Base interactions energy: -283.388 where: short stacking energy: -119.900 Base-Backbone interact. energy: -2.213 local terms energy: -146.414160 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -35.979 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -403.393257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.393257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.373470 (E_RNA) where: Base-Base interactions energy: -273.969 where: short stacking energy: -109.912 Base-Backbone interact. energy: 1.350 local terms energy: -131.753911 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -399.746231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.746231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.970545 (E_RNA) where: Base-Base interactions energy: -267.496 where: short stacking energy: -130.661 Base-Backbone interact. energy: 1.030 local terms energy: -138.505144 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 5.224 (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: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -368.746883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.746883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.026572 (E_RNA) where: Base-Base interactions energy: -255.316 where: short stacking energy: -105.795 Base-Backbone interact. energy: -0.777 local terms energy: -112.933958 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -554.889704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.889704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.933844 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -171.312 Base-Backbone interact. energy: -1.150 local terms energy: -181.240776 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -47.070 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: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -510.711239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.711239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.848260 (E_RNA) where: Base-Base interactions energy: -349.858 where: short stacking energy: -143.165 Base-Backbone interact. energy: -0.119 local terms energy: -160.871136 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -35.291 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: 31 Temperature: 1.000000 Total energy: -467.168102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.168102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.515007 (E_RNA) where: Base-Base interactions energy: -306.849 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.367 local terms energy: -160.298759 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -35.930 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: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -465.274782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.274782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.657547 (E_RNA) where: Base-Base interactions energy: -302.905 where: short stacking energy: -122.759 Base-Backbone interact. energy: -0.597 local terms energy: -162.155390 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -41.376 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -430.400559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.400559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.922281 (E_RNA) where: Base-Base interactions energy: -274.808 where: short stacking energy: -124.750 Base-Backbone interact. energy: -0.529 local terms energy: -155.584783 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -418.806213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.806213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.467121 (E_RNA) where: Base-Base interactions energy: -263.754 where: short stacking energy: -124.255 Base-Backbone interact. energy: -2.553 local terms energy: -153.160197 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -411.538854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.538854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.186165 (E_RNA) where: Base-Base interactions energy: -273.554 where: short stacking energy: -127.238 Base-Backbone interact. energy: -0.125 local terms energy: -138.507164 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -408.435388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.435388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.813526 (E_RNA) where: Base-Base interactions energy: -277.126 where: short stacking energy: -126.303 Base-Backbone interact. energy: -0.529 local terms energy: -137.158149 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 6.378 (S_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: 31 Temperature: 1.300000 Total energy: -385.087243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.087243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.411534 (E_RNA) where: Base-Base interactions energy: -251.533 where: short stacking energy: -97.442 Base-Backbone interact. energy: -0.799 local terms energy: -133.079872 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -378.990161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.990161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.559321 (E_RNA) where: Base-Base interactions energy: -241.783 where: short stacking energy: -93.971 Base-Backbone interact. energy: -0.225 local terms energy: -137.550649 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -553.333508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.333508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.727545 (E_RNA) where: Base-Base interactions energy: -373.341 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.520 local terms energy: -179.867048 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -51.067 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: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -513.149632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.149632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.570794 (E_RNA) where: Base-Base interactions energy: -342.399 where: short stacking energy: -148.216 Base-Backbone interact. energy: 0.095 local terms energy: -171.266465 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -493.989110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.989110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.046044 (E_RNA) where: Base-Base interactions energy: -325.148 where: short stacking energy: -150.491 Base-Backbone interact. energy: -0.695 local terms energy: -168.202997 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -42.721 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: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -468.311738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.311738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.484406 (E_RNA) where: Base-Base interactions energy: -294.424 where: short stacking energy: -128.382 Base-Backbone interact. energy: -2.072 local terms energy: -171.988414 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -45.214 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -438.173698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.173698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.469396 (E_RNA) where: Base-Base interactions energy: -292.877 where: short stacking energy: -131.686 Base-Backbone interact. energy: -0.327 local terms energy: -145.264973 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -35.693 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: 32 Temperature: 1.150000 Total energy: -442.716448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.716448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.865305 (E_RNA) where: Base-Base interactions energy: -289.307 where: short stacking energy: -128.718 Base-Backbone interact. energy: -1.219 local terms energy: -152.338681 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -39.152 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: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -411.576296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.576296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.285360 (E_RNA) where: Base-Base interactions energy: -285.779 where: short stacking energy: -113.288 Base-Backbone interact. energy: -0.432 local terms energy: -132.074396 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 6.709 (S_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: 32 Temperature: 1.250000 Total energy: -396.999076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.999076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.168730 (E_RNA) where: Base-Base interactions energy: -265.941 where: short stacking energy: -106.719 Base-Backbone interact. energy: -1.779 local terms energy: -129.448585 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -24.522 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: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -403.865365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.865365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.654094 (E_RNA) where: Base-Base interactions energy: -263.842 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.112 local terms energy: -140.700512 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -393.678043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.678043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.872799 (E_RNA) where: Base-Base interactions energy: -267.536 where: short stacking energy: -107.395 Base-Backbone interact. energy: -2.096 local terms energy: -124.240794 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -18.741 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: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -552.194576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.194576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.578756 (E_RNA) where: Base-Base interactions energy: -372.911 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.166 local terms energy: -179.502181 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -501.550179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.550179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.735800 (E_RNA) where: Base-Base interactions energy: -350.648 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.928 local terms energy: -150.159638 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -38.759 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: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -481.782959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.782959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.872819 (E_RNA) where: Base-Base interactions energy: -311.334 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.689 local terms energy: -169.850406 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -50.518 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -448.181769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.181769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.557877 (E_RNA) where: Base-Base interactions energy: -297.557 where: short stacking energy: -134.980 Base-Backbone interact. energy: 0.095 local terms energy: -151.096490 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -34.188 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -456.787636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.787636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.367723 (E_RNA) where: Base-Base interactions energy: -289.840 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.059 local terms energy: -167.469203 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -430.947701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.947701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.192914 (E_RNA) where: Base-Base interactions energy: -273.229 where: short stacking energy: -124.041 Base-Backbone interact. energy: 0.294 local terms energy: -158.258133 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -413.860644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.860644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.494100 (E_RNA) where: Base-Base interactions energy: -282.918 where: short stacking energy: -120.206 Base-Backbone interact. energy: -0.577 local terms energy: -138.999075 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 8.633 (S_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: 33 Temperature: 1.250000 Total energy: -396.265177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.265177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.623162 (E_RNA) where: Base-Base interactions energy: -276.590 where: short stacking energy: -113.533 Base-Backbone interact. energy: 0.254 local terms energy: -120.287590 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -30.344 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -379.142799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.142799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.440218 (E_RNA) where: Base-Base interactions energy: -246.325 where: short stacking energy: -103.708 Base-Backbone interact. energy: 0.416 local terms energy: -137.531101 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 4.297 (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: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -366.704766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.704766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.203468 (E_RNA) where: Base-Base interactions energy: -244.612 where: short stacking energy: -103.578 Base-Backbone interact. energy: -0.286 local terms energy: -123.305368 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -551.950827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.032139 (E_RNA) where: Base-Base interactions energy: -373.279 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.804 local terms energy: -177.948895 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -45.797 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -508.638317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.638317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.951572 (E_RNA) where: Base-Base interactions energy: -349.110 where: short stacking energy: -133.511 Base-Backbone interact. energy: -0.282 local terms energy: -159.559545 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -37.723 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: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -474.135260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.135260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.220702 (E_RNA) where: Base-Base interactions energy: -304.459 where: short stacking energy: -140.982 Base-Backbone interact. energy: -0.158 local terms energy: -169.603708 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -37.620 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: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -484.852101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.852101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.200253 (E_RNA) where: Base-Base interactions energy: -319.636 where: short stacking energy: -145.031 Base-Backbone interact. energy: -1.591 local terms energy: -163.972892 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -468.712631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.712631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.889947 (E_RNA) where: Base-Base interactions energy: -319.336 where: short stacking energy: -131.514 Base-Backbone interact. energy: -0.336 local terms energy: -149.217777 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -33.046 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: 34 Temperature: 1.150000 Total energy: -437.831826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.831826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.545488 (E_RNA) where: Base-Base interactions energy: -285.710 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.313 local terms energy: -152.523079 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -420.864959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.864959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.299123 (E_RNA) where: Base-Base interactions energy: -287.373 where: short stacking energy: -125.659 Base-Backbone interact. energy: -0.249 local terms energy: -133.676833 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -398.737795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.737795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.430136 (E_RNA) where: Base-Base interactions energy: -263.923 where: short stacking energy: -122.942 Base-Backbone interact. energy: 0.127 local terms energy: -141.633813 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -393.191316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.191316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.634472 (E_RNA) where: Base-Base interactions energy: -259.537 where: short stacking energy: -116.581 Base-Backbone interact. energy: 2.446 local terms energy: -136.543345 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -22.488 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -384.055400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.055400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.958247 (E_RNA) where: Base-Base interactions energy: -258.412 where: short stacking energy: -107.177 Base-Backbone interact. energy: -0.669 local terms energy: -127.876572 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -567.377438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.377438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.569488 (E_RNA) where: Base-Base interactions energy: -392.849 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.692 local terms energy: -174.028981 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -43.422 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -500.754099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.754099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.049795 (E_RNA) where: Base-Base interactions energy: -342.982 where: short stacking energy: -144.383 Base-Backbone interact. energy: -1.074 local terms energy: -156.993789 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -461.429969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.429969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.571885 (E_RNA) where: Base-Base interactions energy: -304.322 where: short stacking energy: -121.779 Base-Backbone interact. energy: -0.426 local terms energy: -156.823971 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -34.304 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: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -459.324013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.324013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.453311 (E_RNA) where: Base-Base interactions energy: -291.534 where: short stacking energy: -138.345 Base-Backbone interact. energy: -0.187 local terms energy: -167.732068 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -461.729414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.729414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.085641 (E_RNA) where: Base-Base interactions energy: -299.866 where: short stacking energy: -144.565 Base-Backbone interact. energy: -0.165 local terms energy: -162.054562 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -454.435728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.435728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.009151 (E_RNA) where: Base-Base interactions energy: -295.767 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.849 local terms energy: -158.392523 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -411.691557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.691557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.100958 (E_RNA) where: Base-Base interactions energy: -260.807 where: short stacking energy: -111.578 Base-Backbone interact. energy: 0.928 local terms energy: -152.221767 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -30.238 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -398.430485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.430485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.681154 (E_RNA) where: Base-Base interactions energy: -264.036 where: short stacking energy: -121.312 Base-Backbone interact. energy: -0.522 local terms energy: -135.123272 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -395.213828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.213828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.754138 (E_RNA) where: Base-Base interactions energy: -264.411 where: short stacking energy: -119.478 Base-Backbone interact. energy: -0.312 local terms energy: -137.030963 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 6.540 (S_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: 35 Temperature: 1.350000 Total energy: -385.772209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.772209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.112913 (E_RNA) where: Base-Base interactions energy: -246.704 where: short stacking energy: -96.591 Base-Backbone interact. energy: -0.165 local terms energy: -139.244238 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -26.214 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: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -555.018313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.018313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.414676 (E_RNA) where: Base-Base interactions energy: -372.964 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.546 local terms energy: -181.904231 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -43.565 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -484.074440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.074440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.230952 (E_RNA) where: Base-Base interactions energy: -313.030 where: short stacking energy: -130.643 Base-Backbone interact. energy: 1.693 local terms energy: -172.893590 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -35.187 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: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -485.801750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.801750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.950445 (E_RNA) where: Base-Base interactions energy: -329.688 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.177 local terms energy: -156.085553 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -44.277 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -459.713814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.713814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.879808 (E_RNA) where: Base-Base interactions energy: -304.022 where: short stacking energy: -146.183 Base-Backbone interact. energy: -1.057 local terms energy: -154.800333 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -40.802 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: 36 Temperature: 1.100000 Total energy: -436.201194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.201194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.403791 (E_RNA) where: Base-Base interactions energy: -286.808 where: short stacking energy: -124.095 Base-Backbone interact. energy: 2.792 local terms energy: -152.387996 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -30.057 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: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -443.489637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.489637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.686114 (E_RNA) where: Base-Base interactions energy: -287.246 where: short stacking energy: -116.530 Base-Backbone interact. energy: 1.433 local terms energy: -157.873130 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -27.177 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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -418.830807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.830807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.560687 (E_RNA) where: Base-Base interactions energy: -277.217 where: short stacking energy: -123.613 Base-Backbone interact. energy: -1.457 local terms energy: -140.886722 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -393.486066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.486066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.941667 (E_RNA) where: Base-Base interactions energy: -274.205 where: short stacking energy: -106.334 Base-Backbone interact. energy: -0.271 local terms energy: -119.465217 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -23.880 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: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -403.074073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.074073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.565816 (E_RNA) where: Base-Base interactions energy: -260.809 where: short stacking energy: -108.043 Base-Backbone interact. energy: -0.009 local terms energy: -142.748246 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -380.222839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.222839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.320366 (E_RNA) where: Base-Base interactions energy: -265.036 where: short stacking energy: -115.197 Base-Backbone interact. energy: -0.745 local terms energy: -119.538552 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 5.098 (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: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -550.378250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.378250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.419744 (E_RNA) where: Base-Base interactions energy: -370.442 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.753 local terms energy: -179.224066 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -45.802 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: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -503.542267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.542267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.775884 (E_RNA) where: Base-Base interactions energy: -341.104 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.589 local terms energy: -162.082512 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -35.702 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: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -485.174881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.174881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.579883 (E_RNA) where: Base-Base interactions energy: -314.485 where: short stacking energy: -141.718 Base-Backbone interact. energy: -0.521 local terms energy: -170.574331 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -455.157830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.157830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.696465 (E_RNA) where: Base-Base interactions energy: -298.342 where: short stacking energy: -138.410 Base-Backbone interact. energy: 0.492 local terms energy: -157.847247 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -420.680935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.680935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.933094 (E_RNA) where: Base-Base interactions energy: -283.036 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.545 local terms energy: -137.351738 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -436.875795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.875795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.390767 (E_RNA) where: Base-Base interactions energy: -288.056 where: short stacking energy: -128.020 Base-Backbone interact. energy: -0.640 local terms energy: -148.694505 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -422.300364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.300364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.337965 (E_RNA) where: Base-Base interactions energy: -284.900 where: short stacking energy: -123.368 Base-Backbone interact. energy: -0.276 local terms energy: -137.162747 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -27.485 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: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -407.574834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.574834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.875350 (E_RNA) where: Base-Base interactions energy: -272.478 where: short stacking energy: -115.904 Base-Backbone interact. energy: 0.158 local terms energy: -135.554878 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -410.656727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.656727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.834130 (E_RNA) where: Base-Base interactions energy: -291.126 where: short stacking energy: -104.682 Base-Backbone interact. energy: -1.831 local terms energy: -117.877807 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -19.086 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -372.071317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.071317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.684630 (E_RNA) where: Base-Base interactions energy: -254.468 where: short stacking energy: -116.924 Base-Backbone interact. energy: -0.728 local terms energy: -124.488066 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 7.613 (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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -541.447892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.447892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.859247 (E_RNA) where: Base-Base interactions energy: -365.280 where: short stacking energy: -155.708 Base-Backbone interact. energy: -1.037 local terms energy: -175.542176 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -511.438672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.438672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.990692 (E_RNA) where: Base-Base interactions energy: -336.255 where: short stacking energy: -136.249 Base-Backbone interact. energy: -0.934 local terms energy: -174.801817 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -485.317043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.317043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.317043 (E_RNA) where: Base-Base interactions energy: -328.851 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.114 local terms energy: -156.351790 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -40.089 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: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -484.088619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.088619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.420281 (E_RNA) where: Base-Base interactions energy: -326.541 where: short stacking energy: -154.533 Base-Backbone interact. energy: -0.484 local terms energy: -157.395637 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -463.483944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.483944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.859809 (E_RNA) where: Base-Base interactions energy: -300.939 where: short stacking energy: -143.835 Base-Backbone interact. energy: 0.784 local terms energy: -163.705276 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -426.586763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.586763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.739934 (E_RNA) where: Base-Base interactions energy: -271.734 where: short stacking energy: -125.132 Base-Backbone interact. energy: -0.616 local terms energy: -154.389862 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -30.768 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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -434.506556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.506556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.919424 (E_RNA) where: Base-Base interactions energy: -288.638 where: short stacking energy: -121.015 Base-Backbone interact. energy: 0.925 local terms energy: -147.206914 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -28.070 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: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -394.521501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.521501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.544898 (E_RNA) where: Base-Base interactions energy: -256.171 where: short stacking energy: -109.288 Base-Backbone interact. energy: 1.582 local terms energy: -139.956589 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -27.524 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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -403.030478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.030478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.430776 (E_RNA) where: Base-Base interactions energy: -263.269 where: short stacking energy: -108.508 Base-Backbone interact. energy: 0.042 local terms energy: -140.204328 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -22.170 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -364.650987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.650987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.621766 (E_RNA) where: Base-Base interactions energy: -246.843 where: short stacking energy: -103.682 Base-Backbone interact. energy: -0.579 local terms energy: -123.200185 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -549.101803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.101803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.617066 (E_RNA) where: Base-Base interactions energy: -377.353 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.661 local terms energy: -171.602897 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -508.837572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.837572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.938456 (E_RNA) where: Base-Base interactions energy: -341.274 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.443 local terms energy: -167.221272 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -42.878 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: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -505.394439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.394439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.470889 (E_RNA) where: Base-Base interactions energy: -345.320 where: short stacking energy: -143.190 Base-Backbone interact. energy: -0.223 local terms energy: -159.928292 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -38.929 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: 39 Temperature: 1.050000 Total energy: -471.503919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.503919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.157097 (E_RNA) where: Base-Base interactions energy: -299.257 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.565 local terms energy: -172.335063 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -456.227394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.227394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.435411 (E_RNA) where: Base-Base interactions energy: -305.260 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.292 local terms energy: -150.882908 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -36.621 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: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -434.448680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.448680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.732135 (E_RNA) where: Base-Base interactions energy: -280.341 where: short stacking energy: -116.237 Base-Backbone interact. energy: -0.481 local terms energy: -153.909849 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -29.227 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: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -418.689575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.689575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.054198 (E_RNA) where: Base-Base interactions energy: -291.426 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.260 local terms energy: -127.367334 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -23.225 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: 39 Temperature: 1.250000 Total energy: -410.566894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.566894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.783639 (E_RNA) where: Base-Base interactions energy: -275.497 where: short stacking energy: -120.135 Base-Backbone interact. energy: -1.397 local terms energy: -133.889809 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -24.101 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: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -384.873482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.873482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.629268 (E_RNA) where: Base-Base interactions energy: -251.610 where: short stacking energy: -107.984 Base-Backbone interact. energy: 5.634 local terms energy: -139.652819 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -379.324140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.324140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.401525 (E_RNA) where: Base-Base interactions energy: -247.696 where: short stacking energy: -103.808 Base-Backbone interact. energy: -1.275 local terms energy: -137.430286 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 7.077 (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: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -542.517129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.517129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556362 (E_RNA) where: Base-Base interactions energy: -370.692 where: short stacking energy: -153.731 Base-Backbone interact. energy: -1.065 local terms energy: -170.798814 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -41.455 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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -481.909418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.909418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.071012 (E_RNA) where: Base-Base interactions energy: -320.193 where: short stacking energy: -153.256 Base-Backbone interact. energy: 0.004 local terms energy: -161.882142 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -39.205 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -476.937167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.937167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.281033 (E_RNA) where: Base-Base interactions energy: -309.157 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.937 local terms energy: -167.186762 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -485.710762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.710762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.226160 (E_RNA) where: Base-Base interactions energy: -331.592 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.162 local terms energy: -154.472404 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -423.111589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.111589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.479164 (E_RNA) where: Base-Base interactions energy: -281.557 where: short stacking energy: -115.313 Base-Backbone interact. energy: -0.713 local terms energy: -141.209684 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -31.831 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: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -431.969670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.969670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.119918 (E_RNA) where: Base-Base interactions energy: -285.569 where: short stacking energy: -116.916 Base-Backbone interact. energy: -1.838 local terms energy: -144.713606 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -420.209820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.209820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.608549 (E_RNA) where: Base-Base interactions energy: -279.821 where: short stacking energy: -106.842 Base-Backbone interact. energy: -0.109 local terms energy: -140.679048 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -24.745 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -401.810291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.810291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.259844 (E_RNA) where: Base-Base interactions energy: -262.537 where: short stacking energy: -110.756 Base-Backbone interact. energy: 0.742 local terms energy: -140.464261 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -369.187469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.187469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.206482 (E_RNA) where: Base-Base interactions energy: -258.586 where: short stacking energy: -104.685 Base-Backbone interact. energy: -1.019 local terms energy: -117.601385 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 8.019 (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: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -393.106815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.106815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.416748 (E_RNA) where: Base-Base interactions energy: -248.612 where: short stacking energy: -104.150 Base-Backbone interact. energy: -1.024 local terms energy: -144.780140 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -542.534538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.534538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.693008 (E_RNA) where: Base-Base interactions energy: -360.581 where: short stacking energy: -156.280 Base-Backbone interact. energy: -1.268 local terms energy: -180.844462 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -44.621 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: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -513.547694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.547694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.869722 (E_RNA) where: Base-Base interactions energy: -342.562 where: short stacking energy: -152.217 Base-Backbone interact. energy: 0.011 local terms energy: -171.318797 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -488.143472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.143472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.341545 (E_RNA) where: Base-Base interactions energy: -327.263 where: short stacking energy: -158.962 Base-Backbone interact. energy: 1.348 local terms energy: -162.426342 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -42.665 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -459.314645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.314645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.977886 (E_RNA) where: Base-Base interactions energy: -317.082 where: short stacking energy: -122.115 Base-Backbone interact. energy: 3.026 local terms energy: -145.922543 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -472.802359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.802359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.093700 (E_RNA) where: Base-Base interactions energy: -314.388 where: short stacking energy: -135.638 Base-Backbone interact. energy: -0.297 local terms energy: -158.408304 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -34.403 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -441.604783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.604783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.886552 (E_RNA) where: Base-Base interactions energy: -287.456 where: short stacking energy: -120.155 Base-Backbone interact. energy: -0.425 local terms energy: -154.004988 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -32.791 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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -430.344494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.615902 (E_RNA) where: Base-Base interactions energy: -278.961 where: short stacking energy: -123.842 Base-Backbone interact. energy: 0.109 local terms energy: -151.764329 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -31.272 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: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -398.529803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.529803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.707664 (E_RNA) where: Base-Base interactions energy: -253.549 where: short stacking energy: -107.878 Base-Backbone interact. energy: -1.452 local terms energy: -143.706771 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -35.082 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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -390.520174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.520174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.567433 (E_RNA) where: Base-Base interactions energy: -263.851 where: short stacking energy: -114.149 Base-Backbone interact. energy: 4.461 local terms energy: -137.178125 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 6.047 (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: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -370.505905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.505905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.080156 (E_RNA) where: Base-Base interactions energy: -246.418 where: short stacking energy: -100.348 Base-Backbone interact. energy: -0.247 local terms energy: -124.415359 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -548.478486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.478486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.807027 (E_RNA) where: Base-Base interactions energy: -376.663 where: short stacking energy: -169.860 Base-Backbone interact. energy: 0.786 local terms energy: -172.929317 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -46.015 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: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -493.735310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.735310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.872281 (E_RNA) where: Base-Base interactions energy: -328.385 where: short stacking energy: -150.865 Base-Backbone interact. energy: -0.567 local terms energy: -164.919766 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -40.538 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: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -471.897067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.897067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.048104 (E_RNA) where: Base-Base interactions energy: -310.420 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.972 local terms energy: -160.656261 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -31.322 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -470.061903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.061903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.150441 (E_RNA) where: Base-Base interactions energy: -303.353 where: short stacking energy: -125.027 Base-Backbone interact. energy: -1.584 local terms energy: -165.212916 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -41.349 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: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -465.727211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.727211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.853931 (E_RNA) where: Base-Base interactions energy: -313.201 where: short stacking energy: -143.506 Base-Backbone interact. energy: 1.386 local terms energy: -155.038319 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -435.766438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.766438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.213998 (E_RNA) where: Base-Base interactions energy: -290.686 where: short stacking energy: -132.281 Base-Backbone interact. energy: -0.307 local terms energy: -145.221236 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -31.788 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: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -423.219459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.219459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.329331 (E_RNA) where: Base-Base interactions energy: -273.248 where: short stacking energy: -126.824 Base-Backbone interact. energy: -0.411 local terms energy: -153.670411 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 4.110 (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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -418.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.407139 (E_RNA) where: Base-Base interactions energy: -280.020 where: short stacking energy: -111.963 Base-Backbone interact. energy: -1.298 local terms energy: -137.089010 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -399.994119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.994119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.428153 (E_RNA) where: Base-Base interactions energy: -253.414 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.854 local terms energy: -146.159673 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -381.282927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.282927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.971726 (E_RNA) where: Base-Base interactions energy: -247.784 where: short stacking energy: -99.048 Base-Backbone interact. energy: -1.316 local terms energy: -136.871849 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -548.053012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.053012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.334486 (E_RNA) where: Base-Base interactions energy: -379.675 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.401 local terms energy: -168.258527 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -46.382 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: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -483.786580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.786580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.919160 (E_RNA) where: Base-Base interactions energy: -322.418 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.407 local terms energy: -161.093235 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -39.070 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -445.722965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.722965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.948766 (E_RNA) where: Base-Base interactions energy: -291.825 where: short stacking energy: -119.455 Base-Backbone interact. energy: -0.428 local terms energy: -153.695870 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -26.186 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -482.443393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.443393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.747133 (E_RNA) where: Base-Base interactions energy: -331.973 where: short stacking energy: -135.597 Base-Backbone interact. energy: 0.663 local terms energy: -151.437646 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -36.264 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -447.290414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.290414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.521746 (E_RNA) where: Base-Base interactions energy: -301.661 where: short stacking energy: -117.122 Base-Backbone interact. energy: -0.393 local terms energy: -145.468317 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -29.957 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: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -446.017663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.017663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.729157 (E_RNA) where: Base-Base interactions energy: -290.045 where: short stacking energy: -128.508 Base-Backbone interact. energy: 0.081 local terms energy: -156.765338 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -407.446330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.446330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.887212 (E_RNA) where: Base-Base interactions energy: -272.415 where: short stacking energy: -123.266 Base-Backbone interact. energy: -1.105 local terms energy: -134.366498 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -32.167 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: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -402.931024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.931024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.405771 (E_RNA) where: Base-Base interactions energy: -259.492 where: short stacking energy: -95.861 Base-Backbone interact. energy: -0.703 local terms energy: -143.211015 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -384.157043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.157043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.603358 (E_RNA) where: Base-Base interactions energy: -241.813 where: short stacking energy: -103.389 Base-Backbone interact. energy: 0.655 local terms energy: -143.444950 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -376.896842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.896842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.757147 (E_RNA) where: Base-Base interactions energy: -265.369 where: short stacking energy: -117.133 Base-Backbone interact. energy: -0.262 local terms energy: -118.125652 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -541.492478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.492478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.860190 (E_RNA) where: Base-Base interactions energy: -354.834 where: short stacking energy: -150.053 Base-Backbone interact. energy: -0.913 local terms energy: -186.112550 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -491.904035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.904035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.053846 (E_RNA) where: Base-Base interactions energy: -326.190 where: short stacking energy: -135.501 Base-Backbone interact. energy: -0.701 local terms energy: -165.162726 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -36.356 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: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -499.058528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.058528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.793143 (E_RNA) where: Base-Base interactions energy: -334.418 where: short stacking energy: -143.788 Base-Backbone interact. energy: 0.605 local terms energy: -165.979617 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -448.447926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.447926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.689387 (E_RNA) where: Base-Base interactions energy: -294.084 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.509 local terms energy: -154.096497 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -33.419 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: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -460.660119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.660119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.735526 (E_RNA) where: Base-Base interactions energy: -301.829 where: short stacking energy: -138.963 Base-Backbone interact. energy: -0.556 local terms energy: -158.350323 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -37.207 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: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -425.655959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.655959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.963275 (E_RNA) where: Base-Base interactions energy: -274.504 where: short stacking energy: -119.601 Base-Backbone interact. energy: 0.177 local terms energy: -151.636523 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -36.680 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: 44 Temperature: 1.200000 Total energy: -402.865466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.865466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.428835 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -110.202 Base-Backbone interact. energy: -0.645 local terms energy: -136.456465 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -410.407831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.407831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.474899 (E_RNA) where: Base-Base interactions energy: -273.951 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.339 local terms energy: -136.185239 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -27.409 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: 44 Temperature: 1.300000 Total energy: -396.327541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.327541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.013517 (E_RNA) where: Base-Base interactions energy: -268.591 where: short stacking energy: -118.711 Base-Backbone interact. energy: -0.323 local terms energy: -133.099621 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -378.332982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.332982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.966700 (E_RNA) where: Base-Base interactions energy: -243.392 where: short stacking energy: -94.001 Base-Backbone interact. energy: -0.206 local terms energy: -136.368757 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -545.640277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.640277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.745958 (E_RNA) where: Base-Base interactions energy: -365.260 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.201 local terms energy: -180.284957 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -45.106 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: 45 Temperature: 0.950000 Total energy: -513.767027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.767027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.959396 (E_RNA) where: Base-Base interactions energy: -348.272 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.566 local terms energy: -165.121264 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -42.049 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -484.744921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.744921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.502855 (E_RNA) where: Base-Base interactions energy: -319.959 where: short stacking energy: -135.312 Base-Backbone interact. energy: -0.483 local terms energy: -165.061501 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -34.540 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -476.890777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.890777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.660948 (E_RNA) where: Base-Base interactions energy: -326.244 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.296 local terms energy: -151.120711 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -429.026466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.026466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.580144 (E_RNA) where: Base-Base interactions energy: -284.764 where: short stacking energy: -127.596 Base-Backbone interact. energy: -0.373 local terms energy: -144.443507 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -442.608017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.608017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.838099 (E_RNA) where: Base-Base interactions energy: -296.866 where: short stacking energy: -137.674 Base-Backbone interact. energy: -1.463 local terms energy: -144.509207 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -34.969 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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -391.140377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.140377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.360509 (E_RNA) where: Base-Base interactions energy: -256.767 where: short stacking energy: -114.630 Base-Backbone interact. energy: 0.180 local terms energy: -134.773727 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -25.509 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: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -399.323765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.323765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.806978 (E_RNA) where: Base-Base interactions energy: -268.048 where: short stacking energy: -117.766 Base-Backbone interact. energy: 1.150 local terms energy: -132.908399 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -398.940604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.940604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.002463 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -113.539 Base-Backbone interact. energy: 3.817 local terms energy: -145.628452 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 6.062 (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: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -376.175035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.175035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.622881 (E_RNA) where: Base-Base interactions energy: -254.786 where: short stacking energy: -100.213 Base-Backbone interact. energy: -1.233 local terms energy: -120.603761 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -27.151 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: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -519.577044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.577044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.672166 (E_RNA) where: Base-Base interactions energy: -347.206 where: short stacking energy: -134.423 Base-Backbone interact. energy: 0.426 local terms energy: -172.892543 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -32.454 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: 46 Temperature: 0.950000 Total energy: -538.397002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.397002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.501961 (E_RNA) where: Base-Base interactions energy: -371.189 where: short stacking energy: -162.255 Base-Backbone interact. energy: 0.844 local terms energy: -168.156971 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -45.471 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: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -480.826828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.826828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.096424 (E_RNA) where: Base-Base interactions energy: -325.029 where: short stacking energy: -141.243 Base-Backbone interact. energy: -0.174 local terms energy: -155.894307 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -40.319 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -480.100116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.100116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.918686 (E_RNA) where: Base-Base interactions energy: -317.937 where: short stacking energy: -145.951 Base-Backbone interact. energy: -2.487 local terms energy: -160.495620 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -434.203336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.203336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.315620 (E_RNA) where: Base-Base interactions energy: -299.452 where: short stacking energy: -139.936 Base-Backbone interact. energy: -0.348 local terms energy: -134.515350 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -436.842805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.842805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.099241 (E_RNA) where: Base-Base interactions energy: -284.025 where: short stacking energy: -114.392 Base-Backbone interact. energy: -1.103 local terms energy: -151.972019 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -30.619 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: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -419.976803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.976803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.426988 (E_RNA) where: Base-Base interactions energy: -270.554 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.546 local terms energy: -149.327002 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -35.211 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: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -404.244556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.244556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.443963 (E_RNA) where: Base-Base interactions energy: -265.298 where: short stacking energy: -116.242 Base-Backbone interact. energy: -0.529 local terms energy: -138.616883 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -36.625 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: 46 Temperature: 1.300000 Total energy: -377.847812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.847812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.249057 (E_RNA) where: Base-Base interactions energy: -245.734 where: short stacking energy: -100.684 Base-Backbone interact. energy: -1.167 local terms energy: -137.347997 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: 6.401 (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: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -387.357484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.357484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.597671 (E_RNA) where: Base-Base interactions energy: -259.179 where: short stacking energy: -109.032 Base-Backbone interact. energy: -1.352 local terms energy: -127.066511 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -32.136 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: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -511.903449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.903449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.461892 (E_RNA) where: Base-Base interactions energy: -341.983 where: short stacking energy: -140.806 Base-Backbone interact. energy: -0.179 local terms energy: -170.299499 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -480.012035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.012035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.117535 (E_RNA) where: Base-Base interactions energy: -317.029 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.762 local terms energy: -162.326520 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -38.164 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: 47 Temperature: 1.000000 Total energy: -526.947783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.947783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.270116 (E_RNA) where: Base-Base interactions energy: -362.593 where: short stacking energy: -165.415 Base-Backbone interact. energy: 0.191 local terms energy: -164.867703 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -499.307276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.307276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.849651 (E_RNA) where: Base-Base interactions energy: -324.929 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.695 local terms energy: -174.225767 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -429.644452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.644452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.035447 (E_RNA) where: Base-Base interactions energy: -282.618 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.558 local terms energy: -146.859846 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -425.687743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.687743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.862512 (E_RNA) where: Base-Base interactions energy: -288.389 where: short stacking energy: -133.135 Base-Backbone interact. energy: 0.420 local terms energy: -137.893849 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -424.693574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.693574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.022552 (E_RNA) where: Base-Base interactions energy: -291.763 where: short stacking energy: -134.022 Base-Backbone interact. energy: -1.230 local terms energy: -132.028572 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -29.729 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -392.320537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.320537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.494315 (E_RNA) where: Base-Base interactions energy: -252.882 where: short stacking energy: -102.063 Base-Backbone interact. energy: -0.428 local terms energy: -139.184616 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -384.865703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.865703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.620071 (E_RNA) where: Base-Base interactions energy: -257.237 where: short stacking energy: -117.935 Base-Backbone interact. energy: -0.264 local terms energy: -133.119817 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 5.754 (S_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: 47 Temperature: 1.350000 Total energy: -386.546282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.546282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.429942 (E_RNA) where: Base-Base interactions energy: -260.403 where: short stacking energy: -115.384 Base-Backbone interact. energy: 0.788 local terms energy: -128.815272 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -509.535130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.535130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.753941 (E_RNA) where: Base-Base interactions energy: -347.040 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.381 local terms energy: -162.332116 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -37.157 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: 48 Temperature: 0.950000 Total energy: -505.408665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.408665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.643841 (E_RNA) where: Base-Base interactions energy: -340.964 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.382 local terms energy: -164.297304 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -29.809 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: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -537.595346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.595346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.733066 (E_RNA) where: Base-Base interactions energy: -373.650 where: short stacking energy: -155.758 Base-Backbone interact. energy: -2.717 local terms energy: -161.366358 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -37.022 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -482.245472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.245472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.549949 (E_RNA) where: Base-Base interactions energy: -307.824 where: short stacking energy: -142.172 Base-Backbone interact. energy: -0.681 local terms energy: -174.044109 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -40.666 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -431.939777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.939777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.228844 (E_RNA) where: Base-Base interactions energy: -289.576 where: short stacking energy: -127.946 Base-Backbone interact. energy: -0.578 local terms energy: -142.074437 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -398.457784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.457784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.675304 (E_RNA) where: Base-Base interactions energy: -256.279 where: short stacking energy: -109.666 Base-Backbone interact. energy: -0.356 local terms energy: -142.040745 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -28.242 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: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -433.080393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.080393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.948251 (E_RNA) where: Base-Base interactions energy: -280.831 where: short stacking energy: -135.248 Base-Backbone interact. energy: -0.756 local terms energy: -153.361366 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 1.868 (S_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: 48 Temperature: 1.250000 Total energy: -384.305476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.305476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.886310 (E_RNA) where: Base-Base interactions energy: -254.501 where: short stacking energy: -101.474 Base-Backbone interact. energy: -1.492 local terms energy: -128.893168 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -397.986070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.986070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.292526 (E_RNA) where: Base-Base interactions energy: -260.785 where: short stacking energy: -103.075 Base-Backbone interact. energy: 0.507 local terms energy: -138.014813 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -381.682712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.682712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.302544 (E_RNA) where: Base-Base interactions energy: -257.404 where: short stacking energy: -119.790 Base-Backbone interact. energy: 0.415 local terms energy: -128.314399 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 3.620 (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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -519.719830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.719830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.218619 (E_RNA) where: Base-Base interactions energy: -358.695 where: short stacking energy: -139.687 Base-Backbone interact. energy: 0.465 local terms energy: -161.987829 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -544.784982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.784982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.986341 (E_RNA) where: Base-Base interactions energy: -364.311 where: short stacking energy: -150.163 Base-Backbone interact. energy: -2.003 local terms energy: -178.672279 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -43.295 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -505.038926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.038926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.105985 (E_RNA) where: Base-Base interactions energy: -355.271 where: short stacking energy: -146.492 Base-Backbone interact. energy: 1.153 local terms energy: -150.988128 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -30.757 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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -473.181374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.181374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.484447 (E_RNA) where: Base-Base interactions energy: -309.676 where: short stacking energy: -139.324 Base-Backbone interact. energy: -0.859 local terms energy: -162.949118 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -459.687456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.687456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.830966 (E_RNA) where: Base-Base interactions energy: -303.313 where: short stacking energy: -130.963 Base-Backbone interact. energy: -1.041 local terms energy: -155.477310 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -442.424365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.424365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.762810 (E_RNA) where: Base-Base interactions energy: -302.507 where: short stacking energy: -129.268 Base-Backbone interact. energy: -3.317 local terms energy: -136.938318 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.338 (S_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: 49 Temperature: 1.200000 Total energy: -419.371143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.371143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.849477 (E_RNA) where: Base-Base interactions energy: -277.173 where: short stacking energy: -122.634 Base-Backbone interact. energy: -2.515 local terms energy: -140.162044 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -396.575262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.575262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.815488 (E_RNA) where: Base-Base interactions energy: -253.837 where: short stacking energy: -111.273 Base-Backbone interact. energy: -0.219 local terms energy: -142.760222 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -24.352 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -396.967308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.967308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.435131 (E_RNA) where: Base-Base interactions energy: -273.474 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.577 local terms energy: -123.384748 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -394.165964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.165964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.708513 (E_RNA) where: Base-Base interactions energy: -274.281 where: short stacking energy: -122.779 Base-Backbone interact. energy: -0.951 local terms energy: -124.476944 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 5.543 (S_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: 50 Temperature: 0.900000 Total energy: -517.943487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.943487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.358887 (E_RNA) where: Base-Base interactions energy: -346.885 where: short stacking energy: -137.399 Base-Backbone interact. energy: 0.643 local terms energy: -172.116865 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -540.599065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.599065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.319389 (E_RNA) where: Base-Base interactions energy: -378.592 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.852 local terms energy: -161.875521 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -494.142846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.142846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.302639 (E_RNA) where: Base-Base interactions energy: -326.941 where: short stacking energy: -153.133 Base-Backbone interact. energy: 1.484 local terms energy: -168.845612 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -471.689732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.689732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.927261 (E_RNA) where: Base-Base interactions energy: -338.176 where: short stacking energy: -151.685 Base-Backbone interact. energy: 1.043 local terms energy: -134.794150 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -466.099268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.099268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.258882 (E_RNA) where: Base-Base interactions energy: -311.920 where: short stacking energy: -133.817 Base-Backbone interact. energy: -0.812 local terms energy: -153.526383 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -442.881825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.881825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.107840 (E_RNA) where: Base-Base interactions energy: -303.102 where: short stacking energy: -126.720 Base-Backbone interact. energy: -0.896 local terms energy: -139.109847 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -31.210 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: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -400.694533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.694533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.854982 (E_RNA) where: Base-Base interactions energy: -261.353 where: short stacking energy: -121.053 Base-Backbone interact. energy: -0.261 local terms energy: -139.240945 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -31.549 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -375.624577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.624577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.876537 (E_RNA) where: Base-Base interactions energy: -250.715 where: short stacking energy: -107.232 Base-Backbone interact. energy: -0.906 local terms energy: -124.255543 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -21.602 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: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -386.647017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.647017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.981839 (E_RNA) where: Base-Base interactions energy: -251.671 where: short stacking energy: -107.215 Base-Backbone interact. energy: 0.895 local terms energy: -136.205697 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -30.159 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -387.544006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.544006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.002894 (E_RNA) where: Base-Base interactions energy: -261.651 where: short stacking energy: -103.350 Base-Backbone interact. energy: -0.910 local terms energy: -132.442107 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 7.459 (S_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: 51 Temperature: 0.900000 Total energy: -530.169029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.169029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.357571 (E_RNA) where: Base-Base interactions energy: -350.217 where: short stacking energy: -137.838 Base-Backbone interact. energy: -1.306 local terms energy: -178.834653 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -548.359642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.359642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.880273 (E_RNA) where: Base-Base interactions energy: -374.803 where: short stacking energy: -156.278 Base-Backbone interact. energy: 0.066 local terms energy: -174.144075 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -492.223252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.223252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.459405 (E_RNA) where: Base-Base interactions energy: -326.929 where: short stacking energy: -154.686 Base-Backbone interact. energy: 0.721 local terms energy: -166.252079 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -47.079 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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -505.405005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.405005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.632795 (E_RNA) where: Base-Base interactions energy: -352.202 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.512 local terms energy: -152.918787 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -34.539 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -453.935827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.935827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.170081 (E_RNA) where: Base-Base interactions energy: -299.545 where: short stacking energy: -137.605 Base-Backbone interact. energy: -1.000 local terms energy: -153.625217 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -36.987 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: 51 Temperature: 1.150000 Total energy: -423.241164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.241164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.494470 (E_RNA) where: Base-Base interactions energy: -285.093 where: short stacking energy: -120.525 Base-Backbone interact. energy: 0.911 local terms energy: -139.312521 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -33.727 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -409.635126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.635126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.925749 (E_RNA) where: Base-Base interactions energy: -271.193 where: short stacking energy: -117.217 Base-Backbone interact. energy: -1.292 local terms energy: -137.440665 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -33.895 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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -383.826010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.826010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.809770 (E_RNA) where: Base-Base interactions energy: -256.505 where: short stacking energy: -102.322 Base-Backbone interact. energy: -1.076 local terms energy: -131.228959 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -391.789976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.789976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.942388 (E_RNA) where: Base-Base interactions energy: -262.906 where: short stacking energy: -107.664 Base-Backbone interact. energy: -0.342 local terms energy: -128.693792 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -373.480997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.480997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.046453 (E_RNA) where: Base-Base interactions energy: -246.269 where: short stacking energy: -106.570 Base-Backbone interact. energy: -0.390 local terms energy: -127.387463 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -553.885666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.885666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.216246 (E_RNA) where: Base-Base interactions energy: -386.512 where: short stacking energy: -150.257 Base-Backbone interact. energy: -0.264 local terms energy: -167.440558 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -516.697249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.697249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.485747 (E_RNA) where: Base-Base interactions energy: -340.601 where: short stacking energy: -147.446 Base-Backbone interact. energy: -1.197 local terms energy: -175.687737 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -497.007057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.007057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.473381 (E_RNA) where: Base-Base interactions energy: -339.102 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.310 local terms energy: -159.061139 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -483.878900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.878900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.116333 (E_RNA) where: Base-Base interactions energy: -321.692 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.619 local terms energy: -161.805740 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -434.556272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.556272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.626723 (E_RNA) where: Base-Base interactions energy: -291.414 where: short stacking energy: -129.529 Base-Backbone interact. energy: -0.458 local terms energy: -142.755327 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -33.754 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -448.654079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.654079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.888694 (E_RNA) where: Base-Base interactions energy: -282.689 where: short stacking energy: -135.834 Base-Backbone interact. energy: -1.104 local terms energy: -165.095292 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -34.992 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: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -420.639740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.639740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.365679 (E_RNA) where: Base-Base interactions energy: -274.644 where: short stacking energy: -132.705 Base-Backbone interact. energy: 1.906 local terms energy: -148.628210 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -431.647083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.647083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.128102 (E_RNA) where: Base-Base interactions energy: -286.734 where: short stacking energy: -121.601 Base-Backbone interact. energy: -0.472 local terms energy: -144.921399 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -389.721188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.721188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.433504 (E_RNA) where: Base-Base interactions energy: -242.474 where: short stacking energy: -104.416 Base-Backbone interact. energy: -0.182 local terms energy: -147.777241 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -373.292319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.292319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.645295 (E_RNA) where: Base-Base interactions energy: -246.808 where: short stacking energy: -96.434 Base-Backbone interact. energy: -1.478 local terms energy: -125.359710 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -17.966 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: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -551.985182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.985182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.054751 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -161.575 Base-Backbone interact. energy: -1.199 local terms energy: -173.068705 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -41.768 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: 53 Temperature: 0.950000 Total energy: -521.584815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.584815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.226844 (E_RNA) where: Base-Base interactions energy: -355.818 where: short stacking energy: -140.526 Base-Backbone interact. energy: 0.065 local terms energy: -166.474682 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -495.731211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.731211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.997133 (E_RNA) where: Base-Base interactions energy: -339.092 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.681 local terms energy: -156.224493 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -453.253940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.253940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.462333 (E_RNA) where: Base-Base interactions energy: -306.057 where: short stacking energy: -124.626 Base-Backbone interact. energy: -1.584 local terms energy: -145.821734 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -465.223533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.223533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.357363 (E_RNA) where: Base-Base interactions energy: -324.084 where: short stacking energy: -122.490 Base-Backbone interact. energy: -1.163 local terms energy: -140.110194 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -30.353 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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -457.615051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.615051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.296640 (E_RNA) where: Base-Base interactions energy: -304.618 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.002 local terms energy: -153.676733 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -38.880 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -433.384411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.384411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.719257 (E_RNA) where: Base-Base interactions energy: -281.080 where: short stacking energy: -122.029 Base-Backbone interact. energy: -0.305 local terms energy: -152.334036 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -38.194 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: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -425.993720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.993720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.279200 (E_RNA) where: Base-Base interactions energy: -275.903 where: short stacking energy: -124.888 Base-Backbone interact. energy: 0.841 local terms energy: -151.217999 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -398.628587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.628587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.369149 (E_RNA) where: Base-Base interactions energy: -254.742 where: short stacking energy: -103.711 Base-Backbone interact. energy: 0.191 local terms energy: -144.818070 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -383.151478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.151478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.052013 (E_RNA) where: Base-Base interactions energy: -256.717 where: short stacking energy: -111.502 Base-Backbone interact. energy: -0.338 local terms energy: -129.997168 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 3.901 (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: 54 Temperature: 0.900000 Total energy: -531.788775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.788775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.146678 (E_RNA) where: Base-Base interactions energy: -371.740 where: short stacking energy: -134.755 Base-Backbone interact. energy: -1.706 local terms energy: -158.700145 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -536.399035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.399035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.660573 (E_RNA) where: Base-Base interactions energy: -369.356 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.860 local terms energy: -166.444737 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -499.411604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.411604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.085460 (E_RNA) where: Base-Base interactions energy: -337.533 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.910 local terms energy: -161.642792 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -445.132344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.132344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.808682 (E_RNA) where: Base-Base interactions energy: -290.463 where: short stacking energy: -119.620 Base-Backbone interact. energy: -2.352 local terms energy: -152.993892 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -428.432178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.432178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.192563 (E_RNA) where: Base-Base interactions energy: -279.554 where: short stacking energy: -110.264 Base-Backbone interact. energy: -0.348 local terms energy: -149.291200 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -422.940864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.940864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.383879 (E_RNA) where: Base-Base interactions energy: -268.559 where: short stacking energy: -114.696 Base-Backbone interact. energy: 0.020 local terms energy: -154.845560 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -26.034 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: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -412.191852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.191852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.551597 (E_RNA) where: Base-Base interactions energy: -275.583 where: short stacking energy: -112.098 Base-Backbone interact. energy: -0.074 local terms energy: -136.895408 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -30.689 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: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -436.456053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.456053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.700502 (E_RNA) where: Base-Base interactions energy: -290.568 where: short stacking energy: -125.160 Base-Backbone interact. energy: -0.999 local terms energy: -145.134047 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -36.452 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: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -394.926756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.926756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.703073 (E_RNA) where: Base-Base interactions energy: -251.194 where: short stacking energy: -113.331 Base-Backbone interact. energy: 0.013 local terms energy: -144.521916 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -391.336050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.336050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.609864 (E_RNA) where: Base-Base interactions energy: -264.900 where: short stacking energy: -111.927 Base-Backbone interact. energy: -0.194 local terms energy: -126.515304 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -518.630311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.630311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.012997 (E_RNA) where: Base-Base interactions energy: -347.515 where: short stacking energy: -155.187 Base-Backbone interact. energy: -1.469 local terms energy: -170.028561 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -38.527 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: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -545.128125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.128125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.141385 (E_RNA) where: Base-Base interactions energy: -367.396 where: short stacking energy: -144.535 Base-Backbone interact. energy: -0.693 local terms energy: -177.051782 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -44.026 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: 55 Temperature: 1.000000 Total energy: -509.069443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.069443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.267943 (E_RNA) where: Base-Base interactions energy: -339.157 where: short stacking energy: -144.370 Base-Backbone interact. energy: -0.405 local terms energy: -169.705365 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -43.470 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: 55 Temperature: 1.050000 Total energy: -446.975669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.975669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.243912 (E_RNA) where: Base-Base interactions energy: -291.929 where: short stacking energy: -138.843 Base-Backbone interact. energy: 1.808 local terms energy: -157.123424 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -443.052622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.052622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.309582 (E_RNA) where: Base-Base interactions energy: -291.133 where: short stacking energy: -129.656 Base-Backbone interact. energy: -0.203 local terms energy: -151.973693 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -434.197245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.197245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.272966 (E_RNA) where: Base-Base interactions energy: -278.290 where: short stacking energy: -127.202 Base-Backbone interact. energy: -0.312 local terms energy: -155.670129 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -38.634 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: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -419.605310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.605310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.022880 (E_RNA) where: Base-Base interactions energy: -274.255 where: short stacking energy: -117.698 Base-Backbone interact. energy: -1.455 local terms energy: -145.312365 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -412.956653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.956653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.405728 (E_RNA) where: Base-Base interactions energy: -276.607 where: short stacking energy: -119.935 Base-Backbone interact. energy: 0.709 local terms energy: -137.507461 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -394.354733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.354733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.015999 (E_RNA) where: Base-Base interactions energy: -258.793 where: short stacking energy: -99.932 Base-Backbone interact. energy: -1.504 local terms energy: -134.719562 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -376.452252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.452252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.333594 (E_RNA) where: Base-Base interactions energy: -242.207 where: short stacking energy: -98.229 Base-Backbone interact. energy: 0.138 local terms energy: -136.264009 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -563.939002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.065942 (E_RNA) where: Base-Base interactions energy: -386.212 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.322 local terms energy: -177.531762 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -39.072 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: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -505.646574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.646574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.255284 (E_RNA) where: Base-Base interactions energy: -341.515 where: short stacking energy: -139.713 Base-Backbone interact. energy: -0.508 local terms energy: -164.232897 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -517.509041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.509041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.808160 (E_RNA) where: Base-Base interactions energy: -353.333 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.343 local terms energy: -164.132197 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -443.339034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.339034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.027771 (E_RNA) where: Base-Base interactions energy: -286.756 where: short stacking energy: -126.223 Base-Backbone interact. energy: -0.283 local terms energy: -156.988602 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -450.199229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.199229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.598516 (E_RNA) where: Base-Base interactions energy: -292.394 where: short stacking energy: -132.032 Base-Backbone interact. energy: -1.816 local terms energy: -156.388718 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -439.000324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.000324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.442265 (E_RNA) where: Base-Base interactions energy: -299.515 where: short stacking energy: -141.947 Base-Backbone interact. energy: -0.366 local terms energy: -139.561294 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -414.656858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.656858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.782012 (E_RNA) where: Base-Base interactions energy: -275.140 where: short stacking energy: -119.195 Base-Backbone interact. energy: -1.120 local terms energy: -138.521844 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -28.348 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: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -405.029380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.029380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.179789 (E_RNA) where: Base-Base interactions energy: -278.063 where: short stacking energy: -112.573 Base-Backbone interact. energy: -0.971 local terms energy: -126.145450 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -22.707 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: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -397.318584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.318584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.713842 (E_RNA) where: Base-Base interactions energy: -260.591 where: short stacking energy: -102.706 Base-Backbone interact. energy: 1.226 local terms energy: -138.348175 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -20.921 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: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -387.507292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.507292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.730307 (E_RNA) where: Base-Base interactions energy: -257.664 where: short stacking energy: -114.534 Base-Backbone interact. energy: 4.932 local terms energy: -134.998067 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -562.340403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.340403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.422574 (E_RNA) where: Base-Base interactions energy: -385.870 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.200 local terms energy: -176.352593 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -46.730 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: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -512.919545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.919545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.487456 (E_RNA) where: Base-Base interactions energy: -366.917 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.185 local terms energy: -146.386223 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -500.644957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.644957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.918492 (E_RNA) where: Base-Base interactions energy: -328.011 where: short stacking energy: -140.912 Base-Backbone interact. energy: -1.677 local terms energy: -171.230378 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -456.883305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.883305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.193902 (E_RNA) where: Base-Base interactions energy: -302.388 where: short stacking energy: -137.938 Base-Backbone interact. energy: 0.718 local terms energy: -155.524270 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -461.953003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.953003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.580061 (E_RNA) where: Base-Base interactions energy: -310.723 where: short stacking energy: -125.529 Base-Backbone interact. energy: -0.867 local terms energy: -150.989979 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -437.887370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.887370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.997439 (E_RNA) where: Base-Base interactions energy: -300.697 where: short stacking energy: -124.910 Base-Backbone interact. energy: 1.185 local terms energy: -138.485171 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -28.990 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: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -421.213297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.213297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.786287 (E_RNA) where: Base-Base interactions energy: -286.994 where: short stacking energy: -120.407 Base-Backbone interact. energy: 0.075 local terms energy: -134.867556 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -412.419563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.419563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.708708 (E_RNA) where: Base-Base interactions energy: -265.401 where: short stacking energy: -114.813 Base-Backbone interact. energy: -0.533 local terms energy: -146.775435 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -35.448 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: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -386.502803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.502803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.853903 (E_RNA) where: Base-Base interactions energy: -263.473 where: short stacking energy: -109.396 Base-Backbone interact. energy: 2.744 local terms energy: -126.124477 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -382.058519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.058519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.231867 (E_RNA) where: Base-Base interactions energy: -250.272 where: short stacking energy: -111.392 Base-Backbone interact. energy: 3.544 local terms energy: -135.504110 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -30.220 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: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -549.408847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.408847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.496779 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -160.643 Base-Backbone interact. energy: 0.382 local terms energy: -165.557545 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -44.714 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: 58 Temperature: 0.950000 Total energy: -516.196284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.196284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.554658 (E_RNA) where: Base-Base interactions energy: -354.836 where: short stacking energy: -141.053 Base-Backbone interact. energy: 1.462 local terms energy: -163.181036 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -473.480271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.480271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.657947 (E_RNA) where: Base-Base interactions energy: -302.897 where: short stacking energy: -137.201 Base-Backbone interact. energy: -1.556 local terms energy: -169.204679 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -42.246 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: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -490.763299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.763299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.437293 (E_RNA) where: Base-Base interactions energy: -342.318 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.290 local terms energy: -148.828953 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -454.951861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.951861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.162033 (E_RNA) where: Base-Base interactions energy: -317.373 where: short stacking energy: -135.393 Base-Backbone interact. energy: -0.057 local terms energy: -137.732118 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -33.900 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: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -443.865346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.865346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.259511 (E_RNA) where: Base-Base interactions energy: -299.298 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.393 local terms energy: -144.568514 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -422.939345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.939345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.042954 (E_RNA) where: Base-Base interactions energy: -277.311 where: short stacking energy: -114.576 Base-Backbone interact. energy: 0.569 local terms energy: -146.301627 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -26.553 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -391.674300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.674300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.723932 (E_RNA) where: Base-Base interactions energy: -258.453 where: short stacking energy: -115.987 Base-Backbone interact. energy: -0.376 local terms energy: -133.895083 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -411.319195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.319195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.408359 (E_RNA) where: Base-Base interactions energy: -270.168 where: short stacking energy: -123.973 Base-Backbone interact. energy: -0.006 local terms energy: -142.234897 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -380.257499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.257499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.859460 (E_RNA) where: Base-Base interactions energy: -254.349 where: short stacking energy: -102.427 Base-Backbone interact. energy: -1.006 local terms energy: -125.504135 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -564.280189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.280189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.989174 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -166.597 Base-Backbone interact. energy: -1.299 local terms energy: -163.754480 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -486.644834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.644834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.802521 (E_RNA) where: Base-Base interactions energy: -321.823 where: short stacking energy: -141.309 Base-Backbone interact. energy: -0.444 local terms energy: -164.535783 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -33.918 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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -491.368907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.368907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.678748 (E_RNA) where: Base-Base interactions energy: -336.211 where: short stacking energy: -136.703 Base-Backbone interact. energy: -0.943 local terms energy: -154.524620 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -28.949 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: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -483.047329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.047329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.194611 (E_RNA) where: Base-Base interactions energy: -323.741 where: short stacking energy: -126.731 Base-Backbone interact. energy: 0.404 local terms energy: -159.857856 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -437.829441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.829441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.925439 (E_RNA) where: Base-Base interactions energy: -287.085 where: short stacking energy: -132.070 Base-Backbone interact. energy: 1.848 local terms energy: -152.688752 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -30.385 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: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -442.736414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.736414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.052047 (E_RNA) where: Base-Base interactions energy: -290.806 where: short stacking energy: -122.442 Base-Backbone interact. energy: -0.159 local terms energy: -152.086835 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -433.302673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.302673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.631358 (E_RNA) where: Base-Base interactions energy: -281.670 where: short stacking energy: -118.319 Base-Backbone interact. energy: -3.012 local terms energy: -148.949488 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -26.780 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -426.100995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.100995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.451670 (E_RNA) where: Base-Base interactions energy: -285.942 where: short stacking energy: -109.791 Base-Backbone interact. energy: -1.103 local terms energy: -139.406203 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -31.473 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: 59 Temperature: 1.300000 Total energy: -386.389053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.389053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.575581 (E_RNA) where: Base-Base interactions energy: -269.914 where: short stacking energy: -108.973 Base-Backbone interact. energy: -0.975 local terms energy: -115.687045 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -29.168 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -359.003715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.003715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.267743 (E_RNA) where: Base-Base interactions energy: -247.925 where: short stacking energy: -99.440 Base-Backbone interact. energy: -0.791 local terms energy: -110.552097 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -553.294327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.294327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.553725 (E_RNA) where: Base-Base interactions energy: -379.859 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.158 local terms energy: -173.537244 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -47.411 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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -490.230890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.230890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.358095 (E_RNA) where: Base-Base interactions energy: -315.456 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.511 local terms energy: -174.391059 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -37.958 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -497.349996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.349996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.691943 (E_RNA) where: Base-Base interactions energy: -331.927 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.486 local terms energy: -165.279111 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -497.395023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.395023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.015356 (E_RNA) where: Base-Base interactions energy: -334.159 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.510 local terms energy: -163.346098 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -455.000579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.000579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.385542 (E_RNA) where: Base-Base interactions energy: -300.971 where: short stacking energy: -134.074 Base-Backbone interact. energy: -0.527 local terms energy: -153.887189 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -434.607447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.607447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.777170 (E_RNA) where: Base-Base interactions energy: -296.613 where: short stacking energy: -129.784 Base-Backbone interact. energy: -0.368 local terms energy: -137.796044 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -33.169 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: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -418.243413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.243413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.639234 (E_RNA) where: Base-Base interactions energy: -283.952 where: short stacking energy: -116.636 Base-Backbone interact. energy: -0.474 local terms energy: -134.213787 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -410.273987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.273987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.333444 (E_RNA) where: Base-Base interactions energy: -275.675 where: short stacking energy: -117.231 Base-Backbone interact. energy: -1.359 local terms energy: -134.299262 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -381.381457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.381457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.469484 (E_RNA) where: Base-Base interactions energy: -246.501 where: short stacking energy: -96.724 Base-Backbone interact. energy: -1.016 local terms energy: -133.953189 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -22.399 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: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -373.842885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.842885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.899024 (E_RNA) where: Base-Base interactions energy: -250.079 where: short stacking energy: -95.918 Base-Backbone interact. energy: -0.613 local terms energy: -124.207131 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -548.347941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.347941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.799738 (E_RNA) where: Base-Base interactions energy: -366.669 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.196 local terms energy: -181.934167 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -526.644885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.644885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.189112 (E_RNA) where: Base-Base interactions energy: -352.421 where: short stacking energy: -146.521 Base-Backbone interact. energy: 1.940 local terms energy: -176.707839 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -43.503 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: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -480.440845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.440845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.887514 (E_RNA) where: Base-Base interactions energy: -308.429 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.228 local terms energy: -172.230562 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -37.915 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: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -456.611151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.611151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.940279 (E_RNA) where: Base-Base interactions energy: -288.683 where: short stacking energy: -128.172 Base-Backbone interact. energy: -1.140 local terms energy: -167.117132 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -40.157 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: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -474.921483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.921483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.483705 (E_RNA) where: Base-Base interactions energy: -316.555 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.500 local terms energy: -158.428403 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -32.981 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: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -448.227881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.227881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.435336 (E_RNA) where: Base-Base interactions energy: -287.741 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.465 local terms energy: -160.229665 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -28.708 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: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -419.895870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.895870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.152029 (E_RNA) where: Base-Base interactions energy: -270.187 where: short stacking energy: -112.322 Base-Backbone interact. energy: -0.195 local terms energy: -149.770174 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -404.970697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.970697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.482218 (E_RNA) where: Base-Base interactions energy: -262.292 where: short stacking energy: -118.587 Base-Backbone interact. energy: 2.283 local terms energy: -145.473267 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -396.090572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.090572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.083709 (E_RNA) where: Base-Base interactions energy: -265.499 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.342 local terms energy: -132.242162 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 1.993 (S_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: 61 Temperature: 1.350000 Total energy: -365.835982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.835982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.738732 (E_RNA) where: Base-Base interactions energy: -242.963 where: short stacking energy: -104.733 Base-Backbone interact. energy: -0.304 local terms energy: -123.472182 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -556.093925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.093925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.182746 (E_RNA) where: Base-Base interactions energy: -377.095 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.320 local terms energy: -178.767572 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -41.988 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: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -523.075175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.075175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.550100 (E_RNA) where: Base-Base interactions energy: -350.998 where: short stacking energy: -144.610 Base-Backbone interact. energy: -0.485 local terms energy: -172.067514 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -486.188509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.188509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.364831 (E_RNA) where: Base-Base interactions energy: -314.904 where: short stacking energy: -153.635 Base-Backbone interact. energy: 0.257 local terms energy: -171.717603 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -43.058 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -455.980552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.980552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.157964 (E_RNA) where: Base-Base interactions energy: -297.791 where: short stacking energy: -130.747 Base-Backbone interact. energy: 0.559 local terms energy: -158.925935 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -447.411623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.411623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.755284 (E_RNA) where: Base-Base interactions energy: -282.121 where: short stacking energy: -122.455 Base-Backbone interact. energy: -1.004 local terms energy: -164.630007 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -441.416402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.416402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.605932 (E_RNA) where: Base-Base interactions energy: -294.440 where: short stacking energy: -130.080 Base-Backbone interact. energy: -0.117 local terms energy: -147.048210 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -36.271 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -406.876690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.876690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.271792 (E_RNA) where: Base-Base interactions energy: -263.563 where: short stacking energy: -102.826 Base-Backbone interact. energy: -0.326 local terms energy: -143.382931 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -403.235248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.235248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.658800 (E_RNA) where: Base-Base interactions energy: -275.237 where: short stacking energy: -118.561 Base-Backbone interact. energy: 2.001 local terms energy: -130.422288 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -378.931803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.931803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.389899 (E_RNA) where: Base-Base interactions energy: -255.160 where: short stacking energy: -107.417 Base-Backbone interact. energy: 1.141 local terms energy: -125.371358 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -18.870 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: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -362.718709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.718709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.434248 (E_RNA) where: Base-Base interactions energy: -251.236 where: short stacking energy: -99.268 Base-Backbone interact. energy: -0.202 local terms energy: -111.996086 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -553.924814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.924814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.117768 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -168.264 Base-Backbone interact. energy: 0.198 local terms energy: -168.179967 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -42.648 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: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -517.713609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.713609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.779629 (E_RNA) where: Base-Base interactions energy: -343.871 where: short stacking energy: -140.827 Base-Backbone interact. energy: -1.734 local terms energy: -172.175514 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -36.689 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: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -512.918786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.918786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.968971 (E_RNA) where: Base-Base interactions energy: -336.728 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.161 local terms energy: -176.079978 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -45.266 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: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -451.405089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.405089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.598483 (E_RNA) where: Base-Base interactions energy: -299.171 where: short stacking energy: -133.479 Base-Backbone interact. energy: 0.062 local terms energy: -152.489897 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -30.969 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: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -465.187375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.187375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.260840 (E_RNA) where: Base-Base interactions energy: -306.331 where: short stacking energy: -133.452 Base-Backbone interact. energy: -0.203 local terms energy: -158.726894 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -41.025 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: 63 Temperature: 1.150000 Total energy: -437.820397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.820397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.116624 (E_RNA) where: Base-Base interactions energy: -285.610 where: short stacking energy: -125.842 Base-Backbone interact. energy: -0.151 local terms energy: -152.355461 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -30.643 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: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -409.119448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.119448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.600092 (E_RNA) where: Base-Base interactions energy: -267.785 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.148 local terms energy: -141.667220 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -400.509333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.509333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.333570 (E_RNA) where: Base-Base interactions energy: -263.946 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.316 local terms energy: -137.072208 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -390.475210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.475210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.322175 (E_RNA) where: Base-Base interactions energy: -257.441 where: short stacking energy: -107.699 Base-Backbone interact. energy: -0.677 local terms energy: -133.204259 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -371.654486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.654486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.448892 (E_RNA) where: Base-Base interactions energy: -257.706 where: short stacking energy: -118.967 Base-Backbone interact. energy: -1.437 local terms energy: -113.305309 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -553.388345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.388345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.436906 (E_RNA) where: Base-Base interactions energy: -391.043 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.450 local terms energy: -161.943862 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -39.811 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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -521.108099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.108099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.546873 (E_RNA) where: Base-Base interactions energy: -349.273 where: short stacking energy: -139.819 Base-Backbone interact. energy: -1.055 local terms energy: -171.219074 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -469.064119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.064119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.269787 (E_RNA) where: Base-Base interactions energy: -307.355 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.221 local terms energy: -161.693985 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.078 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -474.701401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.701401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.827648 (E_RNA) where: Base-Base interactions energy: -312.165 where: short stacking energy: -137.816 Base-Backbone interact. energy: -2.167 local terms energy: -160.496420 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -41.242 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: 64 Temperature: 1.100000 Total energy: -447.542947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.542947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.620918 (E_RNA) where: Base-Base interactions energy: -300.786 where: short stacking energy: -125.259 Base-Backbone interact. energy: -0.823 local terms energy: -146.011788 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -36.948 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: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -423.247056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.247056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.352229 (E_RNA) where: Base-Base interactions energy: -277.790 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.205 local terms energy: -145.356645 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -27.872 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: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -390.939962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.939962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.470407 (E_RNA) where: Base-Base interactions energy: -254.955 where: short stacking energy: -93.986 Base-Backbone interact. energy: -0.998 local terms energy: -135.517264 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -403.092964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.092964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.379922 (E_RNA) where: Base-Base interactions energy: -258.872 where: short stacking energy: -115.337 Base-Backbone interact. energy: -0.406 local terms energy: -145.102222 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 1.287 (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: 64 Temperature: 1.300000 Total energy: -390.643520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.643520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.912598 (E_RNA) where: Base-Base interactions energy: -260.153 where: short stacking energy: -116.718 Base-Backbone interact. energy: -0.438 local terms energy: -130.321881 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -26.869 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -390.195659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.195659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.371037 (E_RNA) where: Base-Base interactions energy: -262.004 where: short stacking energy: -107.754 Base-Backbone interact. energy: 1.547 local terms energy: -129.914644 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -22.298 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: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -547.048295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.048295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.264764 (E_RNA) where: Base-Base interactions energy: -379.196 where: short stacking energy: -152.775 Base-Backbone interact. energy: -1.352 local terms energy: -166.717032 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -45.739 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: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -490.876910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.876910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.074276 (E_RNA) where: Base-Base interactions energy: -325.806 where: short stacking energy: -152.356 Base-Backbone interact. energy: 0.594 local terms energy: -165.862296 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -45.190 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: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -515.506500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.506500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.748702 (E_RNA) where: Base-Base interactions energy: -337.437 where: short stacking energy: -143.767 Base-Backbone interact. energy: -0.475 local terms energy: -177.836537 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -39.243 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -500.821951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.821951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.180476 (E_RNA) where: Base-Base interactions energy: -328.567 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.343 local terms energy: -172.270176 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -45.282 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: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -454.233292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.233292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.152138 (E_RNA) where: Base-Base interactions energy: -301.301 where: short stacking energy: -146.538 Base-Backbone interact. energy: -0.800 local terms energy: -153.051373 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -434.539502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.539502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.540608 (E_RNA) where: Base-Base interactions energy: -302.335 where: short stacking energy: -118.068 Base-Backbone interact. energy: 0.829 local terms energy: -133.034606 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -27.677 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: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -396.013774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.013774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.507956 (E_RNA) where: Base-Base interactions energy: -258.164 where: short stacking energy: -103.518 Base-Backbone interact. energy: 0.061 local terms energy: -138.405250 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -23.437 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -394.770935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.770935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.615763 (E_RNA) where: Base-Base interactions energy: -262.096 where: short stacking energy: -116.281 Base-Backbone interact. energy: -0.609 local terms energy: -132.911350 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -404.874408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.874408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.125045 (E_RNA) where: Base-Base interactions energy: -259.161 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.453 local terms energy: -145.511808 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -27.647 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -378.673962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.673962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.802596 (E_RNA) where: Base-Base interactions energy: -251.516 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.525 local terms energy: -126.761311 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -524.616962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.616962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.788986 (E_RNA) where: Base-Base interactions energy: -349.327 where: short stacking energy: -142.998 Base-Backbone interact. energy: -0.068 local terms energy: -175.394378 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -37.133 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: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -507.172938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.172938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.608152 (E_RNA) where: Base-Base interactions energy: -332.181 where: short stacking energy: -154.168 Base-Backbone interact. energy: 0.833 local terms energy: -176.259983 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -514.691098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.691098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.738542 (E_RNA) where: Base-Base interactions energy: -348.066 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.759 local terms energy: -165.913502 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -35.915 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: 66 Temperature: 1.050000 Total energy: -481.856814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.856814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.176639 (E_RNA) where: Base-Base interactions energy: -322.703 where: short stacking energy: -132.534 Base-Backbone interact. energy: -1.167 local terms energy: -158.306432 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -432.537277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.537277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.743951 (E_RNA) where: Base-Base interactions energy: -289.207 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.834 local terms energy: -142.702667 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -28.295 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -442.033128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.033128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.047246 (E_RNA) where: Base-Base interactions energy: -296.611 where: short stacking energy: -127.202 Base-Backbone interact. energy: -1.005 local terms energy: -144.430979 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -31.366 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: 66 Temperature: 1.200000 Total energy: -410.598944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.598944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.058209 (E_RNA) where: Base-Base interactions energy: -277.070 where: short stacking energy: -119.451 Base-Backbone interact. energy: -0.316 local terms energy: -133.671822 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -27.452 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: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -395.092304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.092304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.451272 (E_RNA) where: Base-Base interactions energy: -261.977 where: short stacking energy: -110.250 Base-Backbone interact. energy: -0.317 local terms energy: -133.157216 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -17.560 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -402.793164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.793164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.510020 (E_RNA) where: Base-Base interactions energy: -262.010 where: short stacking energy: -116.197 Base-Backbone interact. energy: -0.846 local terms energy: -140.654204 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -36.322 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: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -395.522435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.522435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.896816 (E_RNA) where: Base-Base interactions energy: -250.591 where: short stacking energy: -118.725 Base-Backbone interact. energy: -0.130 local terms energy: -146.175842 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -523.603766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.603766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.743497 (E_RNA) where: Base-Base interactions energy: -344.336 where: short stacking energy: -164.634 Base-Backbone interact. energy: -1.123 local terms energy: -178.284372 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -43.493 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: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -518.138811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.138811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.371638 (E_RNA) where: Base-Base interactions energy: -351.568 where: short stacking energy: -158.645 Base-Backbone interact. energy: -1.466 local terms energy: -165.338113 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -36.238 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: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -496.037452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.037452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.151265 (E_RNA) where: Base-Base interactions energy: -333.271 where: short stacking energy: -144.174 Base-Backbone interact. energy: 0.416 local terms energy: -163.296239 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -41.095 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: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -490.893541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.893541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.091737 (E_RNA) where: Base-Base interactions energy: -323.701 where: short stacking energy: -127.404 Base-Backbone interact. energy: -0.414 local terms energy: -166.976951 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -38.299 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: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -464.835687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.835687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.361191 (E_RNA) where: Base-Base interactions energy: -308.603 where: short stacking energy: -129.077 Base-Backbone interact. energy: -0.198 local terms energy: -156.559818 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -424.384490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.384490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.142576 (E_RNA) where: Base-Base interactions energy: -287.183 where: short stacking energy: -115.913 Base-Backbone interact. energy: 0.465 local terms energy: -138.424828 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -25.892 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: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -427.684041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.684041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.851590 (E_RNA) where: Base-Base interactions energy: -281.856 where: short stacking energy: -130.168 Base-Backbone interact. energy: -1.256 local terms energy: -144.740177 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -27.960 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: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -404.927330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.927330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.127001 (E_RNA) where: Base-Base interactions energy: -262.802 where: short stacking energy: -104.078 Base-Backbone interact. energy: 0.575 local terms energy: -142.900383 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -21.405 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -402.558271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.558271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.841106 (E_RNA) where: Base-Base interactions energy: -249.693 where: short stacking energy: -116.247 Base-Backbone interact. energy: -0.220 local terms energy: -152.928107 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -29.203 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: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -383.125040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.125040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.556172 (E_RNA) where: Base-Base interactions energy: -256.960 where: short stacking energy: -110.705 Base-Backbone interact. energy: -0.279 local terms energy: -126.317250 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -28.570 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: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -543.874540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.874540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.982284 (E_RNA) where: Base-Base interactions energy: -371.192 where: short stacking energy: -167.717 Base-Backbone interact. energy: 0.273 local terms energy: -173.063934 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -515.638970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.638970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.696076 (E_RNA) where: Base-Base interactions energy: -341.762 where: short stacking energy: -156.199 Base-Backbone interact. energy: -1.028 local terms energy: -172.905677 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -44.144 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -476.989376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.989376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.142843 (E_RNA) where: Base-Base interactions energy: -320.152 where: short stacking energy: -134.193 Base-Backbone interact. energy: -1.739 local terms energy: -155.251791 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -35.115 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -476.110612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.110612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.152936 (E_RNA) where: Base-Base interactions energy: -327.847 where: short stacking energy: -145.039 Base-Backbone interact. energy: -0.206 local terms energy: -148.100695 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -34.853 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: 68 Temperature: 1.100000 Total energy: -441.336806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.336806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.090294 (E_RNA) where: Base-Base interactions energy: -289.371 where: short stacking energy: -120.632 Base-Backbone interact. energy: 0.034 local terms energy: -152.753591 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -426.155428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.155428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.363239 (E_RNA) where: Base-Base interactions energy: -279.526 where: short stacking energy: -116.059 Base-Backbone interact. energy: -1.236 local terms energy: -145.601351 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -25.094 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: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -441.196016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.196016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.534306 (E_RNA) where: Base-Base interactions energy: -285.772 where: short stacking energy: -119.248 Base-Backbone interact. energy: -1.258 local terms energy: -154.504082 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.338 (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: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -412.365572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.365572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.261959 (E_RNA) where: Base-Base interactions energy: -269.059 where: short stacking energy: -115.875 Base-Backbone interact. energy: -0.733 local terms energy: -143.470508 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -404.479402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.479402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.954918 (E_RNA) where: Base-Base interactions energy: -266.681 where: short stacking energy: -117.674 Base-Backbone interact. energy: -0.396 local terms energy: -137.877555 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -29.418 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: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -371.346341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.346341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.643894 (E_RNA) where: Base-Base interactions energy: -255.884 where: short stacking energy: -111.245 Base-Backbone interact. energy: -0.176 local terms energy: -116.584243 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -543.555703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.555703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.989967 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.522 local terms energy: -152.509958 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -509.642582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.642582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.126988 (E_RNA) where: Base-Base interactions energy: -342.402 where: short stacking energy: -153.953 Base-Backbone interact. energy: 0.550 local terms energy: -168.274159 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -43.558 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: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -495.540540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.540540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.054808 (E_RNA) where: Base-Base interactions energy: -339.199 where: short stacking energy: -146.741 Base-Backbone interact. energy: -1.481 local terms energy: -155.374800 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -39.376 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -477.754272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.754272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.368337 (E_RNA) where: Base-Base interactions energy: -317.532 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.422 local terms energy: -160.414930 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -437.443219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.443219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.598492 (E_RNA) where: Base-Base interactions energy: -293.285 where: short stacking energy: -121.966 Base-Backbone interact. energy: 0.890 local terms energy: -145.204352 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -36.774 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: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -461.506363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.506363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.957947 (E_RNA) where: Base-Base interactions energy: -310.471 where: short stacking energy: -127.301 Base-Backbone interact. energy: 1.309 local terms energy: -152.796268 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -29.195 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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -413.821218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.821218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.059609 (E_RNA) where: Base-Base interactions energy: -267.531 where: short stacking energy: -119.815 Base-Backbone interact. energy: -0.048 local terms energy: -146.480576 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -33.352 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -400.225462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.225462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.396038 (E_RNA) where: Base-Base interactions energy: -277.341 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.009 local terms energy: -123.046090 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -26.443 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: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -394.448378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.448378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.538934 (E_RNA) where: Base-Base interactions energy: -255.375 where: short stacking energy: -109.836 Base-Backbone interact. energy: 0.136 local terms energy: -139.299762 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -30.418 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -384.818471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.818471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.298918 (E_RNA) where: Base-Base interactions energy: -257.983 where: short stacking energy: -106.058 Base-Backbone interact. energy: -0.214 local terms energy: -127.101871 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -26.100 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -531.520382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.520382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.912315 (E_RNA) where: Base-Base interactions energy: -365.842 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.130 local terms energy: -165.939621 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -517.159707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.159707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.605872 (E_RNA) where: Base-Base interactions energy: -340.307 where: short stacking energy: -150.635 Base-Backbone interact. energy: -0.554 local terms energy: -176.745172 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -502.530423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.530423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.270982 (E_RNA) where: Base-Base interactions energy: -332.836 where: short stacking energy: -142.483 Base-Backbone interact. energy: -0.981 local terms energy: -169.454308 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -475.141539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.141539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.525508 (E_RNA) where: Base-Base interactions energy: -318.830 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.467 local terms energy: -156.228507 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -456.390098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.390098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.961260 (E_RNA) where: Base-Base interactions energy: -316.100 where: short stacking energy: -130.925 Base-Backbone interact. energy: 0.364 local terms energy: -141.225573 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -461.979236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.979236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.193482 (E_RNA) where: Base-Base interactions energy: -313.688 where: short stacking energy: -119.900 Base-Backbone interact. energy: 1.795 local terms energy: -150.301047 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -426.346181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.346181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.742364 (E_RNA) where: Base-Base interactions energy: -277.651 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.367 local terms energy: -148.724081 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -416.527181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.527181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.239929 (E_RNA) where: Base-Base interactions energy: -272.112 where: short stacking energy: -124.791 Base-Backbone interact. energy: 0.748 local terms energy: -145.875454 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -386.605211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.605211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.132970 (E_RNA) where: Base-Base interactions energy: -243.596 where: short stacking energy: -106.024 Base-Backbone interact. energy: -0.582 local terms energy: -142.954535 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -32.919 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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -395.738349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.738349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.306470 (E_RNA) where: Base-Base interactions energy: -263.372 where: short stacking energy: -119.112 Base-Backbone interact. energy: -0.703 local terms energy: -132.231431 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -529.131093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.131093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.168261 (E_RNA) where: Base-Base interactions energy: -370.055 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.460 local terms energy: -158.653456 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -38.118 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -495.702950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.702950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.145879 (E_RNA) where: Base-Base interactions energy: -336.659 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.463 local terms energy: -159.024353 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -36.391 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: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -525.085022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.085022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.166520 (E_RNA) where: Base-Base interactions energy: -357.982 where: short stacking energy: -161.966 Base-Backbone interact. energy: 0.005 local terms energy: -167.189328 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.986 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: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -474.631594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.631594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.144590 (E_RNA) where: Base-Base interactions energy: -325.948 where: short stacking energy: -143.257 Base-Backbone interact. energy: -0.356 local terms energy: -148.840802 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -436.932363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.932363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.224738 (E_RNA) where: Base-Base interactions energy: -285.168 where: short stacking energy: -129.427 Base-Backbone interact. energy: -1.417 local terms energy: -150.639370 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -426.889679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.889679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.295442 (E_RNA) where: Base-Base interactions energy: -274.649 where: short stacking energy: -121.020 Base-Backbone interact. energy: -0.907 local terms energy: -152.739184 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -422.667781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.667781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.010202 (E_RNA) where: Base-Base interactions energy: -268.642 where: short stacking energy: -107.686 Base-Backbone interact. energy: -0.010 local terms energy: -155.358378 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -395.579697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.579697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.939050 (E_RNA) where: Base-Base interactions energy: -255.746 where: short stacking energy: -108.986 Base-Backbone interact. energy: -0.604 local terms energy: -139.588762 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -26.325 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: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -377.600007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.600007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.116876 (E_RNA) where: Base-Base interactions energy: -237.409 where: short stacking energy: -89.788 Base-Backbone interact. energy: -0.511 local terms energy: -140.197123 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -23.723 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: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -396.488310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.488310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.501006 (E_RNA) where: Base-Base interactions energy: -273.082 where: short stacking energy: -104.486 Base-Backbone interact. energy: -0.323 local terms energy: -124.095488 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 1.013 (S_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: -534.937398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.937398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.161925 (E_RNA) where: Base-Base interactions energy: -371.758 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.692 local terms energy: -162.712225 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -36.857 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -503.071909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.071909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.200258 (E_RNA) where: Base-Base interactions energy: -327.639 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.795 local terms energy: -174.766550 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -40.322 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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -481.691309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.691309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.993643 (E_RNA) where: Base-Base interactions energy: -311.755 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.406 local terms energy: -169.832522 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -39.033 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: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -528.896148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.896148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.075471 (E_RNA) where: Base-Base interactions energy: -351.241 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.646 local terms energy: -177.188624 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -49.245 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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -452.013060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.013060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.224457 (E_RNA) where: Base-Base interactions energy: -297.684 where: short stacking energy: -137.020 Base-Backbone interact. energy: -0.661 local terms energy: -153.878782 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -421.962595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.962595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.011335 (E_RNA) where: Base-Base interactions energy: -278.774 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.373 local terms energy: -143.863983 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -430.630459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.630459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.935649 (E_RNA) where: Base-Base interactions energy: -298.187 where: short stacking energy: -129.762 Base-Backbone interact. energy: 0.537 local terms energy: -133.284756 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -31.092 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: 72 Temperature: 1.250000 Total energy: -401.632431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.632431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.781555 (E_RNA) where: Base-Base interactions energy: -271.482 where: short stacking energy: -108.235 Base-Backbone interact. energy: -0.671 local terms energy: -129.628147 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -27.282 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: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -402.938106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.938106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.047778 (E_RNA) where: Base-Base interactions energy: -254.114 where: short stacking energy: -107.348 Base-Backbone interact. energy: 0.363 local terms energy: -150.297065 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 1.110 (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: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -385.326537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.326537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.494967 (E_RNA) where: Base-Base interactions energy: -262.559 where: short stacking energy: -109.396 Base-Backbone interact. energy: 0.051 local terms energy: -122.987630 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -30.612 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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -529.520270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.520270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.699014 (E_RNA) where: Base-Base interactions energy: -369.039 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.323 local terms energy: -160.336808 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -41.423 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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -523.108889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.108889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.298004 (E_RNA) where: Base-Base interactions energy: -350.990 where: short stacking energy: -143.128 Base-Backbone interact. energy: -0.963 local terms energy: -171.344316 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -484.457082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.457082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.600550 (E_RNA) where: Base-Base interactions energy: -305.662 where: short stacking energy: -140.474 Base-Backbone interact. energy: -0.802 local terms energy: -178.137334 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -41.772 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: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -486.289041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.289041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.510578 (E_RNA) where: Base-Base interactions energy: -319.656 where: short stacking energy: -141.918 Base-Backbone interact. energy: 0.131 local terms energy: -166.984773 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -458.665962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.665962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.979062 (E_RNA) where: Base-Base interactions energy: -308.667 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.910 local terms energy: -149.401982 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -36.711 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: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -422.324264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.324264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.738929 (E_RNA) where: Base-Base interactions energy: -278.512 where: short stacking energy: -119.999 Base-Backbone interact. energy: -0.481 local terms energy: -143.746145 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -411.101131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.101131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.584330 (E_RNA) where: Base-Base interactions energy: -268.420 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.206 local terms energy: -142.958453 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -403.963678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.963678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.246419 (E_RNA) where: Base-Base interactions energy: -267.452 where: short stacking energy: -110.011 Base-Backbone interact. energy: 0.067 local terms energy: -136.861549 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -25.492 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: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -389.683081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.683081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.304236 (E_RNA) where: Base-Base interactions energy: -260.267 where: short stacking energy: -111.517 Base-Backbone interact. energy: 0.713 local terms energy: -130.750130 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -22.142 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: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -387.058001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.058001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.133681 (E_RNA) where: Base-Base interactions energy: -255.469 where: short stacking energy: -112.992 Base-Backbone interact. energy: -0.285 local terms energy: -131.379520 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -29.121 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: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -541.503269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.503269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.712062 (E_RNA) where: Base-Base interactions energy: -372.225 where: short stacking energy: -156.835 Base-Backbone interact. energy: -1.614 local terms energy: -167.873162 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -537.514441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.514441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.646711 (E_RNA) where: Base-Base interactions energy: -373.501 where: short stacking energy: -149.775 Base-Backbone interact. energy: 0.771 local terms energy: -164.917099 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -38.573 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -485.889055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.889055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.053995 (E_RNA) where: Base-Base interactions energy: -326.618 where: short stacking energy: -147.589 Base-Backbone interact. energy: -0.864 local terms energy: -158.571950 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -38.335 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -465.234013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.234013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.073917 (E_RNA) where: Base-Base interactions energy: -299.265 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.398 local terms energy: -166.411148 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -45.816 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: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -472.646814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.646814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.756958 (E_RNA) where: Base-Base interactions energy: -310.316 where: short stacking energy: -147.292 Base-Backbone interact. energy: -0.387 local terms energy: -162.053558 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -39.786 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: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -426.918405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.918405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.196841 (E_RNA) where: Base-Base interactions energy: -291.156 where: short stacking energy: -106.145 Base-Backbone interact. energy: -0.194 local terms energy: -135.846542 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -416.961489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.961489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.352552 (E_RNA) where: Base-Base interactions energy: -279.044 where: short stacking energy: -124.065 Base-Backbone interact. energy: -0.354 local terms energy: -137.954290 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -390.677299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.677299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.796852 (E_RNA) where: Base-Base interactions energy: -264.520 where: short stacking energy: -99.269 Base-Backbone interact. energy: -0.820 local terms energy: -125.457539 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -24.172 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: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -391.968936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.968936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.130364 (E_RNA) where: Base-Base interactions energy: -266.768 where: short stacking energy: -110.845 Base-Backbone interact. energy: -1.373 local terms energy: -126.989723 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 3.161 (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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -389.722970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.722970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.441442 (E_RNA) where: Base-Base interactions energy: -258.133 where: short stacking energy: -109.485 Base-Backbone interact. energy: -1.526 local terms energy: -130.782466 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -24.952 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: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -529.611761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.611761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.738698 (E_RNA) where: Base-Base interactions energy: -366.753 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.076 local terms energy: -162.909953 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -37.085 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: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -541.286568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.286568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.425044 (E_RNA) where: Base-Base interactions energy: -368.776 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.749 local terms energy: -171.900679 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -508.150560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.150560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.275405 (E_RNA) where: Base-Base interactions energy: -335.783 where: short stacking energy: -153.083 Base-Backbone interact. energy: -1.387 local terms energy: -171.105402 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -41.658 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: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -485.620407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.620407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.157260 (E_RNA) where: Base-Base interactions energy: -328.948 where: short stacking energy: -143.713 Base-Backbone interact. energy: -0.394 local terms energy: -156.814882 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -37.738 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -442.852059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.852059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.196632 (E_RNA) where: Base-Base interactions energy: -287.600 where: short stacking energy: -123.506 Base-Backbone interact. energy: -1.169 local terms energy: -154.427016 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -411.708778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.708778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.976336 (E_RNA) where: Base-Base interactions energy: -269.283 where: short stacking energy: -122.240 Base-Backbone interact. energy: 1.100 local terms energy: -143.793588 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -28.423 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: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -416.433268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.433268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.852197 (E_RNA) where: Base-Base interactions energy: -284.164 where: short stacking energy: -130.847 Base-Backbone interact. energy: -0.422 local terms energy: -132.266236 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -411.820357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.820357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.013393 (E_RNA) where: Base-Base interactions energy: -263.342 where: short stacking energy: -110.819 Base-Backbone interact. energy: -0.316 local terms energy: -148.356347 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -31.423 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -395.853540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.853540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.380853 (E_RNA) where: Base-Base interactions energy: -267.415 where: short stacking energy: -125.259 Base-Backbone interact. energy: -0.910 local terms energy: -128.055512 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -38.374 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: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -381.936353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.936353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.524149 (E_RNA) where: Base-Base interactions energy: -247.984 where: short stacking energy: -108.340 Base-Backbone interact. energy: 1.371 local terms energy: -135.911301 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -531.328003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.328003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.598137 (E_RNA) where: Base-Base interactions energy: -353.491 where: short stacking energy: -149.011 Base-Backbone interact. energy: -0.417 local terms energy: -177.689647 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -41.120 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: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -501.683889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.683889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.871906 (E_RNA) where: Base-Base interactions energy: -327.338 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.753 local terms energy: -174.780552 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -489.092598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.092598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.197123 (E_RNA) where: Base-Base interactions energy: -322.353 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.690 local terms energy: -166.154417 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -40.594 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -470.100410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.100410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.118190 (E_RNA) where: Base-Base interactions energy: -311.403 where: short stacking energy: -134.543 Base-Backbone interact. energy: -0.497 local terms energy: -158.218016 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -38.336 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: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -440.476352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.476352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.759768 (E_RNA) where: Base-Base interactions energy: -276.274 where: short stacking energy: -118.826 Base-Backbone interact. energy: 3.198 local terms energy: -167.684033 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -29.923 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -454.228092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.228092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.502552 (E_RNA) where: Base-Base interactions energy: -308.657 where: short stacking energy: -137.649 Base-Backbone interact. energy: -0.874 local terms energy: -144.971468 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -428.450819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.450819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.704525 (E_RNA) where: Base-Base interactions energy: -286.437 where: short stacking energy: -130.476 Base-Backbone interact. energy: -1.568 local terms energy: -140.699220 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -36.576 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: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -410.406549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.406549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.884891 (E_RNA) where: Base-Base interactions energy: -270.583 where: short stacking energy: -108.837 Base-Backbone interact. energy: -0.213 local terms energy: -140.088684 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -28.047 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: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -375.061224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.061224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.423521 (E_RNA) where: Base-Base interactions energy: -256.186 where: short stacking energy: -103.678 Base-Backbone interact. energy: -0.534 local terms energy: -118.703362 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -21.732 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: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -376.407266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.407266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.153524 (E_RNA) where: Base-Base interactions energy: -255.896 where: short stacking energy: -103.082 Base-Backbone interact. energy: -0.312 local terms energy: -121.945606 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 1.746 (S_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: 77 Temperature: 0.900000 Total energy: -534.749091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.749091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.983216 (E_RNA) where: Base-Base interactions energy: -351.065 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.698 local terms energy: -183.219915 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -39.723 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: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -505.359840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.359840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.468293 (E_RNA) where: Base-Base interactions energy: -337.213 where: short stacking energy: -139.094 Base-Backbone interact. energy: -0.946 local terms energy: -167.309249 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -37.548 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -499.914259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.914259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.159157 (E_RNA) where: Base-Base interactions energy: -338.401 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.023 local terms energy: -161.735268 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -37.658 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: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -472.839440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.839440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.064313 (E_RNA) where: Base-Base interactions energy: -311.804 where: short stacking energy: -146.654 Base-Backbone interact. energy: -1.112 local terms energy: -160.147975 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -461.531942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.531942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.850265 (E_RNA) where: Base-Base interactions energy: -316.682 where: short stacking energy: -139.378 Base-Backbone interact. energy: -0.588 local terms energy: -144.580388 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -35.815 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: 77 Temperature: 1.150000 Total energy: -434.299906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.299906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.627366 (E_RNA) where: Base-Base interactions energy: -292.248 where: short stacking energy: -130.495 Base-Backbone interact. energy: -0.657 local terms energy: -141.721953 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -32.826 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: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -403.796803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.796803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.788331 (E_RNA) where: Base-Base interactions energy: -266.680 where: short stacking energy: -119.143 Base-Backbone interact. energy: 1.669 local terms energy: -139.776961 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -396.571744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.571744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.690778 (E_RNA) where: Base-Base interactions energy: -255.805 where: short stacking energy: -100.401 Base-Backbone interact. energy: -1.269 local terms energy: -139.617110 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -28.391 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: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -405.160365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.160365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.670622 (E_RNA) where: Base-Base interactions energy: -272.829 where: short stacking energy: -112.709 Base-Backbone interact. energy: 0.125 local terms energy: -132.967243 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -34.015 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: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -370.990913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.990913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.209347 (E_RNA) where: Base-Base interactions energy: -250.020 where: short stacking energy: -94.020 Base-Backbone interact. energy: -0.408 local terms energy: -120.781732 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -18.396 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: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -524.296947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.296947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.508531 (E_RNA) where: Base-Base interactions energy: -347.736 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.615 local terms energy: -176.157558 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -43.770 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: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -512.892326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.892326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.321812 (E_RNA) where: Base-Base interactions energy: -343.487 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.695 local terms energy: -169.139767 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -474.772354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.772354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.163208 (E_RNA) where: Base-Base interactions energy: -321.672 where: short stacking energy: -157.720 Base-Backbone interact. energy: -1.694 local terms energy: -151.797140 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -476.712150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.712150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.174628 (E_RNA) where: Base-Base interactions energy: -314.403 where: short stacking energy: -139.606 Base-Backbone interact. energy: -1.599 local terms energy: -161.172087 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -38.464 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: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -449.310825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.310825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.651264 (E_RNA) where: Base-Base interactions energy: -298.346 where: short stacking energy: -135.753 Base-Backbone interact. energy: 1.748 local terms energy: -153.053157 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -37.679 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: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -423.133323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.133323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.465728 (E_RNA) where: Base-Base interactions energy: -286.867 where: short stacking energy: -120.947 Base-Backbone interact. energy: 0.917 local terms energy: -137.515656 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -24.792 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: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -429.364482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.364482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.074495 (E_RNA) where: Base-Base interactions energy: -284.586 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.432 local terms energy: -150.056366 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 5.710 (S_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: 78 Temperature: 1.250000 Total energy: -385.540451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.540451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.050499 (E_RNA) where: Base-Base interactions energy: -255.603 where: short stacking energy: -109.053 Base-Backbone interact. energy: -0.565 local terms energy: -129.883087 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -22.202 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: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -400.487627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.487627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.765713 (E_RNA) where: Base-Base interactions energy: -268.660 where: short stacking energy: -110.985 Base-Backbone interact. energy: 0.141 local terms energy: -132.246847 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -370.161792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.161792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.452869 (E_RNA) where: Base-Base interactions energy: -241.939 where: short stacking energy: -91.539 Base-Backbone interact. energy: -1.129 local terms energy: -127.384738 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -500.669573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.669573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.827883 (E_RNA) where: Base-Base interactions energy: -325.456 where: short stacking energy: -146.555 Base-Backbone interact. energy: -1.866 local terms energy: -173.506174 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -35.684 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: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -510.938027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.938027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.169645 (E_RNA) where: Base-Base interactions energy: -355.239 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.163 local terms energy: -155.767075 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -36.608 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: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -469.852828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.852828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.853595 (E_RNA) where: Base-Base interactions energy: -306.425 where: short stacking energy: -140.131 Base-Backbone interact. energy: -1.743 local terms energy: -161.686258 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -42.369 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -462.815959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.815959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.963900 (E_RNA) where: Base-Base interactions energy: -307.281 where: short stacking energy: -139.002 Base-Backbone interact. energy: 0.335 local terms energy: -156.017777 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -41.857 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: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -466.410242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.410242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.736779 (E_RNA) where: Base-Base interactions energy: -305.220 where: short stacking energy: -125.362 Base-Backbone interact. energy: 0.160 local terms energy: -161.676711 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -38.310 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -414.647715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.647715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.334560 (E_RNA) where: Base-Base interactions energy: -278.544 where: short stacking energy: -119.050 Base-Backbone interact. energy: -0.482 local terms energy: -142.308119 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 6.687 (S_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: 79 Temperature: 1.200000 Total energy: -431.626346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.626346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.668994 (E_RNA) where: Base-Base interactions energy: -272.806 where: short stacking energy: -110.072 Base-Backbone interact. energy: -0.464 local terms energy: -158.398965 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -34.169 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: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -411.230769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.230769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.937474 (E_RNA) where: Base-Base interactions energy: -254.788 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.581 local terms energy: -156.568581 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -385.904120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.904120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.846282 (E_RNA) where: Base-Base interactions energy: -252.067 where: short stacking energy: -106.996 Base-Backbone interact. energy: 2.235 local terms energy: -137.015000 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -386.731219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.731219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.330295 (E_RNA) where: Base-Base interactions energy: -257.008 where: short stacking energy: -119.432 Base-Backbone interact. energy: -0.840 local terms energy: -129.481968 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -537.469395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.469395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.668248 (E_RNA) where: Base-Base interactions energy: -366.301 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.439 local terms energy: -170.928427 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -42.256 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: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -500.945252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.945252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.359439 (E_RNA) where: Base-Base interactions energy: -332.279 where: short stacking energy: -140.819 Base-Backbone interact. energy: -1.120 local terms energy: -167.960737 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -40.589 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: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -480.700096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.700096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.570735 (E_RNA) where: Base-Base interactions energy: -317.084 where: short stacking energy: -144.933 Base-Backbone interact. energy: -0.182 local terms energy: -164.304693 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -503.029713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.029713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.442338 (E_RNA) where: Base-Base interactions energy: -326.895 where: short stacking energy: -144.268 Base-Backbone interact. energy: -0.946 local terms energy: -175.601616 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -466.575972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.575972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.902610 (E_RNA) where: Base-Base interactions energy: -330.165 where: short stacking energy: -139.664 Base-Backbone interact. energy: 0.813 local terms energy: -137.551093 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -34.008 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -441.144445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.144445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.507267 (E_RNA) where: Base-Base interactions energy: -299.148 where: short stacking energy: -135.338 Base-Backbone interact. energy: -0.307 local terms energy: -148.052225 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 6.363 (S_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: 80 Temperature: 1.200000 Total energy: -413.517075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.517075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.969738 (E_RNA) where: Base-Base interactions energy: -269.570 where: short stacking energy: -115.460 Base-Backbone interact. energy: 1.314 local terms energy: -145.713842 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -28.217 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: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -400.148778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.148778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.519687 (E_RNA) where: Base-Base interactions energy: -269.022 where: short stacking energy: -115.045 Base-Backbone interact. energy: 1.167 local terms energy: -132.664145 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -382.801203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.801203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.087038 (E_RNA) where: Base-Base interactions energy: -254.579 where: short stacking energy: -99.874 Base-Backbone interact. energy: 0.790 local terms energy: -129.298359 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -23.404 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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -389.713941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.713941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.050341 (E_RNA) where: Base-Base interactions energy: -257.076 where: short stacking energy: -105.030 Base-Backbone interact. energy: 0.279 local terms energy: -133.253323 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -30.371 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: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -532.853987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.853987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.044645 (E_RNA) where: Base-Base interactions energy: -358.256 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.559 local terms energy: -174.229970 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -514.398598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.398598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.014721 (E_RNA) where: Base-Base interactions energy: -341.725 where: short stacking energy: -154.312 Base-Backbone interact. energy: 0.159 local terms energy: -173.448448 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -478.900836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.900836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.437322 (E_RNA) where: Base-Base interactions energy: -309.780 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.781 local terms energy: -168.876421 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -483.875754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.875754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.108996 (E_RNA) where: Base-Base interactions energy: -327.433 where: short stacking energy: -146.848 Base-Backbone interact. energy: -0.855 local terms energy: -155.821746 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -38.114 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -457.416850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.416850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.933894 (E_RNA) where: Base-Base interactions energy: -305.250 where: short stacking energy: -138.553 Base-Backbone interact. energy: -0.895 local terms energy: -151.789755 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -36.048 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -443.171755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.171755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.499898 (E_RNA) where: Base-Base interactions energy: -295.657 where: short stacking energy: -140.258 Base-Backbone interact. energy: -1.158 local terms energy: -151.685011 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -411.424761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.424761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.658063 (E_RNA) where: Base-Base interactions energy: -268.823 where: short stacking energy: -112.854 Base-Backbone interact. energy: -0.908 local terms energy: -141.927148 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -33.851 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: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -409.137256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.137256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.932006 (E_RNA) where: Base-Base interactions energy: -272.756 where: short stacking energy: -124.387 Base-Backbone interact. energy: -0.922 local terms energy: -136.254485 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -414.147495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.147495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.592285 (E_RNA) where: Base-Base interactions energy: -267.966 where: short stacking energy: -122.150 Base-Backbone interact. energy: -0.266 local terms energy: -146.360815 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -370.339689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.339689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.258108 (E_RNA) where: Base-Base interactions energy: -230.057 where: short stacking energy: -101.125 Base-Backbone interact. energy: 0.219 local terms energy: -143.419976 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 2.918 (S_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: 82 Temperature: 0.900000 Total energy: -535.240383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.240383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.637678 (E_RNA) where: Base-Base interactions energy: -355.912 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.186 local terms energy: -179.540143 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -45.082 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: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -509.878699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.878699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.208211 (E_RNA) where: Base-Base interactions energy: -331.664 where: short stacking energy: -146.245 Base-Backbone interact. energy: -1.373 local terms energy: -177.171820 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -491.016974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.016974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.477043 (E_RNA) where: Base-Base interactions energy: -313.882 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.640 local terms energy: -176.954776 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -469.086067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.086067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.360528 (E_RNA) where: Base-Base interactions energy: -311.918 where: short stacking energy: -131.014 Base-Backbone interact. energy: -0.872 local terms energy: -156.570673 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -466.209075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.209075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.760248 (E_RNA) where: Base-Base interactions energy: -324.965 where: short stacking energy: -135.692 Base-Backbone interact. energy: -1.012 local terms energy: -140.783057 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -444.288491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.288491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.310484 (E_RNA) where: Base-Base interactions energy: -294.835 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.318 local terms energy: -155.157785 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 6.022 (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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -422.633364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.633364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.979600 (E_RNA) where: Base-Base interactions energy: -295.044 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.439 local terms energy: -127.497145 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -26.077 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: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -386.847213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.847213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.910411 (E_RNA) where: Base-Base interactions energy: -266.946 where: short stacking energy: -105.457 Base-Backbone interact. energy: 0.782 local terms energy: -120.746598 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -15.105 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: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -387.967916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.967916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.364746 (E_RNA) where: Base-Base interactions energy: -242.515 where: short stacking energy: -105.593 Base-Backbone interact. energy: -0.354 local terms energy: -145.495913 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -31.649 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: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -394.887081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.887081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.715625 (E_RNA) where: Base-Base interactions energy: -256.573 where: short stacking energy: -109.839 Base-Backbone interact. energy: -1.103 local terms energy: -138.039132 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -528.086718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.086718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.360346 (E_RNA) where: Base-Base interactions energy: -358.916 where: short stacking energy: -153.690 Base-Backbone interact. energy: -2.007 local terms energy: -167.437216 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -502.582907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.582907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.747999 (E_RNA) where: Base-Base interactions energy: -317.362 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.044 local terms energy: -185.342170 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -48.067 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: 83 Temperature: 1.000000 Total energy: -470.988913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.988913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.004067 (E_RNA) where: Base-Base interactions energy: -300.892 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.637 local terms energy: -169.475005 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -40.392 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -458.369261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.369261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.609719 (E_RNA) where: Base-Base interactions energy: -302.901 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.691 local terms energy: -155.018235 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -436.297101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.297101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.543438 (E_RNA) where: Base-Base interactions energy: -281.182 where: short stacking energy: -109.017 Base-Backbone interact. energy: -0.366 local terms energy: -154.995764 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -28.795 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -478.382507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.382507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.464645 (E_RNA) where: Base-Base interactions energy: -314.073 where: short stacking energy: -130.577 Base-Backbone interact. energy: -0.790 local terms energy: -170.601405 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -429.555981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.555981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.953981 (E_RNA) where: Base-Base interactions energy: -287.366 where: short stacking energy: -118.246 Base-Backbone interact. energy: 0.224 local terms energy: -142.812383 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -29.500 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: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -397.187248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.187248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.977152 (E_RNA) where: Base-Base interactions energy: -261.679 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.571 local terms energy: -135.727653 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -25.782 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -374.405796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.405796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.863781 (E_RNA) where: Base-Base interactions energy: -244.953 where: short stacking energy: -111.606 Base-Backbone interact. energy: -0.664 local terms energy: -129.247127 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -23.079 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: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -372.758087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.758087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.128099 (E_RNA) where: Base-Base interactions energy: -254.795 where: short stacking energy: -100.444 Base-Backbone interact. energy: 0.748 local terms energy: -119.081555 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -20.816 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: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -528.648523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.648523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.789430 (E_RNA) where: Base-Base interactions energy: -353.739 where: short stacking energy: -139.004 Base-Backbone interact. energy: -0.290 local terms energy: -174.759620 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -497.799553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.799553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.903325 (E_RNA) where: Base-Base interactions energy: -325.341 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.310 local terms energy: -172.252483 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -41.098 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: 84 Temperature: 1.000000 Total energy: -477.993641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.993641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.376294 (E_RNA) where: Base-Base interactions energy: -305.305 where: short stacking energy: -146.276 Base-Backbone interact. energy: -0.604 local terms energy: -172.467187 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -471.172170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.172170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.277763 (E_RNA) where: Base-Base interactions energy: -307.047 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.987 local terms energy: -163.244117 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -38.752 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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -505.484511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.484511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.077805 (E_RNA) where: Base-Base interactions energy: -336.969 where: short stacking energy: -144.051 Base-Backbone interact. energy: 0.031 local terms energy: -175.139527 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 6.593 (S_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: 84 Temperature: 1.150000 Total energy: -420.844000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.844000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.987271 (E_RNA) where: Base-Base interactions energy: -287.304 where: short stacking energy: -122.725 Base-Backbone interact. energy: 0.422 local terms energy: -134.105636 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -408.099006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.099006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.801833 (E_RNA) where: Base-Base interactions energy: -268.857 where: short stacking energy: -125.363 Base-Backbone interact. energy: -1.418 local terms energy: -138.526688 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -406.465943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.465943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.733931 (E_RNA) where: Base-Base interactions energy: -275.430 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.217 local terms energy: -131.086314 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -24.454 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: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -364.075882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.075882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.197352 (E_RNA) where: Base-Base interactions energy: -245.069 where: short stacking energy: -104.219 Base-Backbone interact. energy: -0.311 local terms energy: -118.817602 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -19.561 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: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -364.357329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.357329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.812753 (E_RNA) where: Base-Base interactions energy: -247.956 where: short stacking energy: -105.618 Base-Backbone interact. energy: 0.768 local terms energy: -117.625393 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -19.263 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: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -521.912183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.912183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.352384 (E_RNA) where: Base-Base interactions energy: -345.803 where: short stacking energy: -133.982 Base-Backbone interact. energy: -2.316 local terms energy: -174.232649 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -500.702880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.702880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.829608 (E_RNA) where: Base-Base interactions energy: -319.120 where: short stacking energy: -148.295 Base-Backbone interact. energy: 2.590 local terms energy: -184.299582 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -41.403 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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -460.606525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.606525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.884568 (E_RNA) where: Base-Base interactions energy: -294.999 where: short stacking energy: -132.699 Base-Backbone interact. energy: -1.750 local terms energy: -164.135819 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -474.833801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.833801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.290225 (E_RNA) where: Base-Base interactions energy: -322.082 where: short stacking energy: -130.851 Base-Backbone interact. energy: -0.790 local terms energy: -159.419063 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 7.456 (S_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: 85 Temperature: 1.100000 Total energy: -452.689526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.689526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.073287 (E_RNA) where: Base-Base interactions energy: -295.434 where: short stacking energy: -129.632 Base-Backbone interact. energy: -0.337 local terms energy: -157.302105 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -437.751459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.751459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.253000 (E_RNA) where: Base-Base interactions energy: -283.490 where: short stacking energy: -136.420 Base-Backbone interact. energy: -0.563 local terms energy: -154.199582 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -31.704 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: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -399.465245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.465245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.701207 (E_RNA) where: Base-Base interactions energy: -269.114 where: short stacking energy: -108.287 Base-Backbone interact. energy: 0.790 local terms energy: -131.376894 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -415.978313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.978313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.301226 (E_RNA) where: Base-Base interactions energy: -275.974 where: short stacking energy: -125.758 Base-Backbone interact. energy: 1.447 local terms energy: -141.773748 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -28.867 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: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -372.525033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.525033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.483116 (E_RNA) where: Base-Base interactions energy: -244.957 where: short stacking energy: -99.479 Base-Backbone interact. energy: -1.715 local terms energy: -128.810905 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -369.879438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.879438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.086509 (E_RNA) where: Base-Base interactions energy: -258.776 where: short stacking energy: -94.024 Base-Backbone interact. energy: -1.653 local terms energy: -109.657123 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -11.787 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: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -509.966367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.966367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.253495 (E_RNA) where: Base-Base interactions energy: -334.579 where: short stacking energy: -144.561 Base-Backbone interact. energy: -1.183 local terms energy: -174.491413 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -43.204 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: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -510.188964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.188964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.302895 (E_RNA) where: Base-Base interactions energy: -348.331 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.790 local terms energy: -162.181668 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -498.162366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.162366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.638697 (E_RNA) where: Base-Base interactions energy: -334.751 where: short stacking energy: -142.547 Base-Backbone interact. energy: -0.285 local terms energy: -168.602647 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 5.476 (S_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: 86 Temperature: 1.050000 Total energy: -475.130855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.130855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.673397 (E_RNA) where: Base-Base interactions energy: -293.440 where: short stacking energy: -141.980 Base-Backbone interact. energy: -0.917 local terms energy: -181.316640 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -452.010315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.010315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.141094 (E_RNA) where: Base-Base interactions energy: -294.273 where: short stacking energy: -139.633 Base-Backbone interact. energy: -1.211 local terms energy: -156.657520 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -441.440988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.440988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.024974 (E_RNA) where: Base-Base interactions energy: -287.929 where: short stacking energy: -130.172 Base-Backbone interact. energy: -0.444 local terms energy: -153.652416 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -421.916609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.916609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.586165 (E_RNA) where: Base-Base interactions energy: -280.037 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.274 local terms energy: -142.274682 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -389.822061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.822061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.180528 (E_RNA) where: Base-Base interactions energy: -262.808 where: short stacking energy: -116.187 Base-Backbone interact. energy: -0.145 local terms energy: -127.227877 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -22.946 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: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -380.779047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.779047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.946263 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -100.511 Base-Backbone interact. energy: 0.629 local terms energy: -124.342492 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -21.829 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: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -379.631495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.631495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.160207 (E_RNA) where: Base-Base interactions energy: -245.590 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.242 local terms energy: -134.327983 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -519.121656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.121656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.274969 (E_RNA) where: Base-Base interactions energy: -346.243 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.231 local terms energy: -172.801067 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -495.401308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.401308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.029764 (E_RNA) where: Base-Base interactions energy: -332.296 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.240 local terms energy: -168.494415 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 5.628 (S_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: 87 Temperature: 1.000000 Total energy: -495.261843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.261843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.379175 (E_RNA) where: Base-Base interactions energy: -331.911 where: short stacking energy: -132.307 Base-Backbone interact. energy: -1.279 local terms energy: -162.189369 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -38.754 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -471.856278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.856278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.043372 (E_RNA) where: Base-Base interactions energy: -318.640 where: short stacking energy: -144.755 Base-Backbone interact. energy: -1.121 local terms energy: -152.282066 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -33.532 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -457.461813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.461813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.689781 (E_RNA) where: Base-Base interactions energy: -301.803 where: short stacking energy: -126.358 Base-Backbone interact. energy: -0.781 local terms energy: -155.105847 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -30.940 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: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -443.447258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.447258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.762501 (E_RNA) where: Base-Base interactions energy: -290.969 where: short stacking energy: -130.134 Base-Backbone interact. energy: -0.483 local terms energy: -152.310990 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -37.284 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: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -423.456716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.456716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.143523 (E_RNA) where: Base-Base interactions energy: -278.208 where: short stacking energy: -118.035 Base-Backbone interact. energy: -0.548 local terms energy: -145.387814 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -409.341332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.341332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.790523 (E_RNA) where: Base-Base interactions energy: -268.833 where: short stacking energy: -122.377 Base-Backbone interact. energy: 2.687 local terms energy: -143.643999 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -373.953306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.953306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.557930 (E_RNA) where: Base-Base interactions energy: -251.306 where: short stacking energy: -107.100 Base-Backbone interact. energy: -1.231 local terms energy: -122.021527 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -380.600100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.600100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.710566 (E_RNA) where: Base-Base interactions energy: -249.245 where: short stacking energy: -97.700 Base-Backbone interact. energy: 0.110 local terms energy: -132.575217 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 1.110 (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: 88 Temperature: 0.900000 Total energy: -529.473545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.473545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.615334 (E_RNA) where: Base-Base interactions energy: -358.318 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.837 local terms energy: -176.459679 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 6.142 (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: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -498.629202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.629202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.806462 (E_RNA) where: Base-Base interactions energy: -333.855 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.838 local terms energy: -164.113518 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -46.809 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: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -460.930074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.930074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.071352 (E_RNA) where: Base-Base interactions energy: -301.263 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.515 local terms energy: -159.293728 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -481.898014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.898014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.162520 (E_RNA) where: Base-Base interactions energy: -329.336 where: short stacking energy: -126.525 Base-Backbone interact. energy: -0.516 local terms energy: -152.310336 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -437.340025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.340025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.225631 (E_RNA) where: Base-Base interactions energy: -294.160 where: short stacking energy: -130.217 Base-Backbone interact. energy: 3.336 local terms energy: -147.401199 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -436.179712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.179712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.803745 (E_RNA) where: Base-Base interactions energy: -289.234 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.572 local terms energy: -146.997758 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -423.853639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.853639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.389119 (E_RNA) where: Base-Base interactions energy: -280.179 where: short stacking energy: -117.303 Base-Backbone interact. energy: 1.238 local terms energy: -145.448182 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -33.749 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: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -408.153600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.153600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.435957 (E_RNA) where: Base-Base interactions energy: -285.278 where: short stacking energy: -113.242 Base-Backbone interact. energy: -0.773 local terms energy: -122.385177 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -31.760 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -422.283545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.283545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.823204 (E_RNA) where: Base-Base interactions energy: -269.420 where: short stacking energy: -127.603 Base-Backbone interact. energy: 0.697 local terms energy: -154.099730 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -378.649291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.649291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.086218 (E_RNA) where: Base-Base interactions energy: -248.518 where: short stacking energy: -106.973 Base-Backbone interact. energy: -0.349 local terms energy: -130.219234 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -21.737 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -524.332068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.332068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.759073 (E_RNA) where: Base-Base interactions energy: -351.854 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.861 local terms energy: -176.043794 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -493.361628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.361628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.846914 (E_RNA) where: Base-Base interactions energy: -328.162 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.084 local terms energy: -165.600675 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -475.854006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.854006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.168744 (E_RNA) where: Base-Base interactions energy: -319.261 where: short stacking energy: -142.781 Base-Backbone interact. energy: 0.379 local terms energy: -157.286174 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -491.825251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.825251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.056683 (E_RNA) where: Base-Base interactions energy: -333.803 where: short stacking energy: -140.074 Base-Backbone interact. energy: 2.006 local terms energy: -160.259624 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -37.590 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: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -446.226613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.226613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.121192 (E_RNA) where: Base-Base interactions energy: -285.403 where: short stacking energy: -135.581 Base-Backbone interact. energy: -1.521 local terms energy: -161.197192 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 1.895 (S_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: 89 Temperature: 1.150000 Total energy: -433.358162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.358162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.579128 (E_RNA) where: Base-Base interactions energy: -290.178 where: short stacking energy: -128.184 Base-Backbone interact. energy: -0.166 local terms energy: -143.234736 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -426.702621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.702621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.148762 (E_RNA) where: Base-Base interactions energy: -284.187 where: short stacking energy: -123.124 Base-Backbone interact. energy: -0.381 local terms energy: -142.581437 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -396.612452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.612452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.426384 (E_RNA) where: Base-Base interactions energy: -262.560 where: short stacking energy: -120.724 Base-Backbone interact. energy: 1.074 local terms energy: -135.940026 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -389.973735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.973735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.576353 (E_RNA) where: Base-Base interactions energy: -250.400 where: short stacking energy: -97.630 Base-Backbone interact. energy: -1.470 local terms energy: -138.707194 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -29.796 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: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -381.265283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.265283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.939937 (E_RNA) where: Base-Base interactions energy: -249.263 where: short stacking energy: -107.582 Base-Backbone interact. energy: 0.533 local terms energy: -133.209885 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -523.549572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.549572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.951777 (E_RNA) where: Base-Base interactions energy: -357.730 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.785 local terms energy: -171.436822 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 6.402 (S_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: 90 Temperature: 0.950000 Total energy: -489.664889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.664889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.146008 (E_RNA) where: Base-Base interactions energy: -320.108 where: short stacking energy: -148.658 Base-Backbone interact. energy: -1.902 local terms energy: -168.136205 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -494.028393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.028393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.156452 (E_RNA) where: Base-Base interactions energy: -343.374 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.936 local terms energy: -149.845998 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -29.984 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -477.303250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.303250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.635840 (E_RNA) where: Base-Base interactions energy: -319.425 where: short stacking energy: -137.729 Base-Backbone interact. energy: -0.252 local terms energy: -157.959263 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -34.127 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: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -450.273274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.273274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.419543 (E_RNA) where: Base-Base interactions energy: -305.884 where: short stacking energy: -127.058 Base-Backbone interact. energy: -0.299 local terms energy: -144.236879 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -33.518 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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -435.884057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.884057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.783878 (E_RNA) where: Base-Base interactions energy: -296.753 where: short stacking energy: -136.934 Base-Backbone interact. energy: -1.569 local terms energy: -138.461152 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -407.864831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.864831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.907104 (E_RNA) where: Base-Base interactions energy: -268.827 where: short stacking energy: -127.457 Base-Backbone interact. energy: -0.412 local terms energy: -140.668357 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -402.140227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.140227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.410269 (E_RNA) where: Base-Base interactions energy: -265.627 where: short stacking energy: -116.215 Base-Backbone interact. energy: -0.608 local terms energy: -136.175278 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -30.352 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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -397.073004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.073004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.505165 (E_RNA) where: Base-Base interactions energy: -269.016 where: short stacking energy: -122.559 Base-Backbone interact. energy: -0.224 local terms energy: -128.264376 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -367.670054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.670054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.007380 (E_RNA) where: Base-Base interactions energy: -255.829 where: short stacking energy: -106.983 Base-Backbone interact. energy: 0.835 local terms energy: -113.013641 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -23.736 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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -533.561838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.561838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.802973 (E_RNA) where: Base-Base interactions energy: -358.440 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.822 local terms energy: -179.541192 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -512.884796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.884796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.158842 (E_RNA) where: Base-Base interactions energy: -352.380 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.916 local terms energy: -159.862324 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -470.991053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.991053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.877916 (E_RNA) where: Base-Base interactions energy: -319.257 where: short stacking energy: -132.966 Base-Backbone interact. energy: -0.245 local terms energy: -152.375549 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -473.463812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.463812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.066847 (E_RNA) where: Base-Base interactions energy: -306.068 where: short stacking energy: -141.044 Base-Backbone interact. energy: -0.627 local terms energy: -167.372527 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -441.673740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.607093 (E_RNA) where: Base-Base interactions energy: -300.898 where: short stacking energy: -129.248 Base-Backbone interact. energy: -1.273 local terms energy: -140.435726 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -427.246476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.246476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.685932 (E_RNA) where: Base-Base interactions energy: -284.003 where: short stacking energy: -117.505 Base-Backbone interact. energy: -0.512 local terms energy: -143.170347 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -416.669060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.669060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.471431 (E_RNA) where: Base-Base interactions energy: -259.755 where: short stacking energy: -117.402 Base-Backbone interact. energy: -1.580 local terms energy: -156.136993 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -424.796145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.796145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.486921 (E_RNA) where: Base-Base interactions energy: -298.163 where: short stacking energy: -112.520 Base-Backbone interact. energy: 0.230 local terms energy: -127.554184 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -381.779536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.779536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.493527 (E_RNA) where: Base-Base interactions energy: -253.774 where: short stacking energy: -107.302 Base-Backbone interact. energy: 0.742 local terms energy: -129.461841 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -388.931098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.931098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.478686 (E_RNA) where: Base-Base interactions energy: -257.764 where: short stacking energy: -105.846 Base-Backbone interact. energy: -0.028 local terms energy: -131.686819 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -522.669075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.669075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.833064 (E_RNA) where: Base-Base interactions energy: -349.898 where: short stacking energy: -147.170 Base-Backbone interact. energy: -1.969 local terms energy: -170.965642 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -37.651 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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -517.172465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.172465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.892504 (E_RNA) where: Base-Base interactions energy: -343.383 where: short stacking energy: -158.177 Base-Backbone interact. energy: -1.299 local terms energy: -177.210460 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 4.720 (S_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: 92 Temperature: 1.000000 Total energy: -508.069269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.069269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.283082 (E_RNA) where: Base-Base interactions energy: -342.706 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.743 local terms energy: -164.834189 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -37.234 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -480.671712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.671712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.952505 (E_RNA) where: Base-Base interactions energy: -313.571 where: short stacking energy: -133.923 Base-Backbone interact. energy: -0.383 local terms energy: -166.999160 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -426.777073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.777073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.496037 (E_RNA) where: Base-Base interactions energy: -277.840 where: short stacking energy: -132.320 Base-Backbone interact. energy: 1.453 local terms energy: -151.108995 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -440.023965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.023965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.218866 (E_RNA) where: Base-Base interactions energy: -298.110 where: short stacking energy: -139.813 Base-Backbone interact. energy: -0.755 local terms energy: -141.354534 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -37.954 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: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -421.269562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.269562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.749810 (E_RNA) where: Base-Base interactions energy: -270.550 where: short stacking energy: -119.708 Base-Backbone interact. energy: -1.597 local terms energy: -149.602944 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -36.559 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -409.116829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.116829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.945069 (E_RNA) where: Base-Base interactions energy: -267.570 where: short stacking energy: -110.902 Base-Backbone interact. energy: 0.035 local terms energy: -142.410592 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -396.907066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.907066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.446047 (E_RNA) where: Base-Base interactions energy: -261.486 where: short stacking energy: -112.698 Base-Backbone interact. energy: 1.343 local terms energy: -137.303931 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -379.554816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.554816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.023594 (E_RNA) where: Base-Base interactions energy: -249.558 where: short stacking energy: -100.193 Base-Backbone interact. energy: -0.377 local terms energy: -130.089097 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -22.324 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -532.202524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.202524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.473104 (E_RNA) where: Base-Base interactions energy: -363.764 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.472 local terms energy: -168.236430 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -41.943 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: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -511.525593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.525593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.312170 (E_RNA) where: Base-Base interactions energy: -348.796 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.465 local terms energy: -168.051640 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 5.787 (S_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: 93 Temperature: 1.000000 Total energy: -485.827897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.827897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.476352 (E_RNA) where: Base-Base interactions energy: -324.087 where: short stacking energy: -142.507 Base-Backbone interact. energy: -0.199 local terms energy: -162.190523 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -489.410083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.410083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.686914 (E_RNA) where: Base-Base interactions energy: -317.395 where: short stacking energy: -141.744 Base-Backbone interact. energy: -1.037 local terms energy: -171.254591 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -44.655 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: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -432.240117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.240117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.690888 (E_RNA) where: Base-Base interactions energy: -285.194 where: short stacking energy: -124.855 Base-Backbone interact. energy: 0.924 local terms energy: -148.421280 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -35.193 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: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -425.503232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.503232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.029916 (E_RNA) where: Base-Base interactions energy: -275.136 where: short stacking energy: -117.143 Base-Backbone interact. energy: 0.610 local terms energy: -151.503995 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -33.032 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: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -413.695542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.695542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.415506 (E_RNA) where: Base-Base interactions energy: -262.024 where: short stacking energy: -112.640 Base-Backbone interact. energy: -1.650 local terms energy: -150.741688 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -423.161295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.161295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.261795 (E_RNA) where: Base-Base interactions energy: -282.705 where: short stacking energy: -114.565 Base-Backbone interact. energy: -0.978 local terms energy: -139.578870 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -25.487 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: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -391.221423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.221423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.979508 (E_RNA) where: Base-Base interactions energy: -254.062 where: short stacking energy: -103.388 Base-Backbone interact. energy: -1.191 local terms energy: -136.726485 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -18.918 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: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -389.032719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.032719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.890658 (E_RNA) where: Base-Base interactions energy: -259.535 where: short stacking energy: -112.414 Base-Backbone interact. energy: 4.989 local terms energy: -135.344575 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -524.421054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.421054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.434385 (E_RNA) where: Base-Base interactions energy: -363.647 where: short stacking energy: -161.922 Base-Backbone interact. energy: 1.016 local terms energy: -161.803427 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -41.742 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -518.906481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.906481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.851348 (E_RNA) where: Base-Base interactions energy: -344.847 where: short stacking energy: -155.450 Base-Backbone interact. energy: -1.068 local terms energy: -178.936562 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 5.945 (S_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: 94 Temperature: 1.000000 Total energy: -501.291770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.291770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.468630 (E_RNA) where: Base-Base interactions energy: -343.860 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.628 local terms energy: -157.980416 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 1.177 (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: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -477.372597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.372597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.524018 (E_RNA) where: Base-Base interactions energy: -304.763 where: short stacking energy: -144.161 Base-Backbone interact. energy: -0.525 local terms energy: -172.235952 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -41.635 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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -476.856050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.856050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.018238 (E_RNA) where: Base-Base interactions energy: -311.332 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.315 local terms energy: -166.371803 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -420.171219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.171219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.812466 (E_RNA) where: Base-Base interactions energy: -283.159 where: short stacking energy: -123.819 Base-Backbone interact. energy: 0.119 local terms energy: -137.772670 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -406.261065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.261065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.489343 (E_RNA) where: Base-Base interactions energy: -272.346 where: short stacking energy: -122.820 Base-Backbone interact. energy: -0.572 local terms energy: -133.571781 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -29.634 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -398.530751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.530751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.019805 (E_RNA) where: Base-Base interactions energy: -265.479 where: short stacking energy: -108.160 Base-Backbone interact. energy: -0.274 local terms energy: -133.266558 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -408.252509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.252509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.391590 (E_RNA) where: Base-Base interactions energy: -275.567 where: short stacking energy: -117.014 Base-Backbone interact. energy: -0.886 local terms energy: -131.938476 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -365.359392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.359392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.801039 (E_RNA) where: Base-Base interactions energy: -253.383 where: short stacking energy: -112.793 Base-Backbone interact. energy: -0.213 local terms energy: -112.204775 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -522.483777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.483777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.949804 (E_RNA) where: Base-Base interactions energy: -359.086 where: short stacking energy: -144.104 Base-Backbone interact. energy: -0.389 local terms energy: -163.474035 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -521.576374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.576374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.711058 (E_RNA) where: Base-Base interactions energy: -354.018 where: short stacking energy: -145.935 Base-Backbone interact. energy: 1.472 local terms energy: -169.164741 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -33.247 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: 95 Temperature: 1.000000 Total energy: -504.538476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.538476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.869799 (E_RNA) where: Base-Base interactions energy: -354.035 where: short stacking energy: -161.076 Base-Backbone interact. energy: 1.666 local terms energy: -158.500284 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -471.750458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.750458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.941461 (E_RNA) where: Base-Base interactions energy: -316.919 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.305 local terms energy: -154.717498 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -461.616589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.616589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.793672 (E_RNA) where: Base-Base interactions energy: -301.587 where: short stacking energy: -135.651 Base-Backbone interact. energy: -1.687 local terms energy: -158.519186 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -41.397 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -434.064389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.064389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.719798 (E_RNA) where: Base-Base interactions energy: -282.207 where: short stacking energy: -126.942 Base-Backbone interact. energy: -0.293 local terms energy: -152.219726 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -395.266234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.266234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.726072 (E_RNA) where: Base-Base interactions energy: -268.611 where: short stacking energy: -108.096 Base-Backbone interact. energy: 0.045 local terms energy: -127.160086 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -425.230184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.230184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.858125 (E_RNA) where: Base-Base interactions energy: -285.680 where: short stacking energy: -109.426 Base-Backbone interact. energy: -0.880 local terms energy: -140.298623 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 1.628 (S_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: 95 Temperature: 1.300000 Total energy: -387.604713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.604713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.649257 (E_RNA) where: Base-Base interactions energy: -254.713 where: short stacking energy: -105.807 Base-Backbone interact. energy: 0.212 local terms energy: -133.148245 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -20.937 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: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -359.591718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.591718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.232883 (E_RNA) where: Base-Base interactions energy: -219.023 where: short stacking energy: -95.996 Base-Backbone interact. energy: -0.196 local terms energy: -142.014174 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -532.812273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.812273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.015178 (E_RNA) where: Base-Base interactions energy: -357.994 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.392 local terms energy: -174.629750 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -39.398 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -527.269916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.269916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.778842 (E_RNA) where: Base-Base interactions energy: -362.736 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.468 local terms energy: -164.575087 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -491.454289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.454289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.862311 (E_RNA) where: Base-Base interactions energy: -330.475 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.244 local terms energy: -167.142548 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 6.408 (S_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: 96 Temperature: 1.050000 Total energy: -468.666262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.666262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.605488 (E_RNA) where: Base-Base interactions energy: -312.724 where: short stacking energy: -135.933 Base-Backbone interact. energy: -0.452 local terms energy: -156.429168 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -463.808679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.808679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.426068 (E_RNA) where: Base-Base interactions energy: -299.281 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.744 local terms energy: -164.401040 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -422.486795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.486795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.651232 (E_RNA) where: Base-Base interactions energy: -273.892 where: short stacking energy: -126.797 Base-Backbone interact. energy: -1.827 local terms energy: -146.932914 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -27.446 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: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -423.579624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.579624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.211074 (E_RNA) where: Base-Base interactions energy: -272.110 where: short stacking energy: -126.822 Base-Backbone interact. energy: 1.299 local terms energy: -154.399648 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 1.631 (S_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: 96 Temperature: 1.250000 Total energy: -390.818315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.818315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.843955 (E_RNA) where: Base-Base interactions energy: -258.654 where: short stacking energy: -109.933 Base-Backbone interact. energy: -0.264 local terms energy: -132.925758 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -409.635761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.635761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.003913 (E_RNA) where: Base-Base interactions energy: -271.134 where: short stacking energy: -122.052 Base-Backbone interact. energy: -1.116 local terms energy: -137.754353 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -28.533 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: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -379.219926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.219926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.911869 (E_RNA) where: Base-Base interactions energy: -247.575 where: short stacking energy: -108.120 Base-Backbone interact. energy: -0.147 local terms energy: -132.189537 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -27.144 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: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -533.778316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.778316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.873317 (E_RNA) where: Base-Base interactions energy: -350.864 where: short stacking energy: -153.709 Base-Backbone interact. energy: -1.090 local terms energy: -181.919942 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -48.482 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -523.258419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.258419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.643150 (E_RNA) where: Base-Base interactions energy: -359.364 where: short stacking energy: -132.859 Base-Backbone interact. energy: -0.508 local terms energy: -163.770696 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -35.868 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: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -493.838611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.838611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.721175 (E_RNA) where: Base-Base interactions energy: -334.286 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.398 local terms energy: -165.036888 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 5.883 (S_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: 97 Temperature: 1.050000 Total energy: -462.936020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.936020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.689526 (E_RNA) where: Base-Base interactions energy: -298.635 where: short stacking energy: -147.381 Base-Backbone interact. energy: -0.156 local terms energy: -164.897978 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.754 (S_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: -459.346325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.346325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.862185 (E_RNA) where: Base-Base interactions energy: -304.246 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.523 local terms energy: -155.093152 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -441.522757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.522757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.178308 (E_RNA) where: Base-Base interactions energy: -291.254 where: short stacking energy: -134.839 Base-Backbone interact. energy: -0.694 local terms energy: -150.230447 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -404.971637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.971637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.496210 (E_RNA) where: Base-Base interactions energy: -263.890 where: short stacking energy: -107.414 Base-Backbone interact. energy: -0.588 local terms energy: -141.017695 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -416.385767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.385767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.085691 (E_RNA) where: Base-Base interactions energy: -280.494 where: short stacking energy: -114.361 Base-Backbone interact. energy: -0.555 local terms energy: -136.036444 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -377.902221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.902221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.198786 (E_RNA) where: Base-Base interactions energy: -269.098 where: short stacking energy: -110.943 Base-Backbone interact. energy: 3.499 local terms energy: -112.599928 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -25.007 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: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -379.049002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.049002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.768494 (E_RNA) where: Base-Base interactions energy: -242.332 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.319 local terms energy: -137.117127 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -535.407402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.407402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.582190 (E_RNA) where: Base-Base interactions energy: -358.875 where: short stacking energy: -158.122 Base-Backbone interact. energy: 0.027 local terms energy: -176.734897 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -522.610038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.610038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.247039 (E_RNA) where: Base-Base interactions energy: -360.738 where: short stacking energy: -136.184 Base-Backbone interact. energy: 0.686 local terms energy: -165.195569 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 2.637 (S_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: 98 Temperature: 1.000000 Total energy: -484.995045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.995045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.343049 (E_RNA) where: Base-Base interactions energy: -315.305 where: short stacking energy: -153.034 Base-Backbone interact. energy: 0.092 local terms energy: -170.129823 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -38.347 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: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -473.882087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.882087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.794006 (E_RNA) where: Base-Base interactions energy: -316.761 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.711 local terms energy: -163.322266 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 6.912 (S_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: 98 Temperature: 1.100000 Total energy: -472.315549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.315549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.523788 (E_RNA) where: Base-Base interactions energy: -305.186 where: short stacking energy: -137.511 Base-Backbone interact. energy: -0.750 local terms energy: -166.588033 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -440.197441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.197441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.296470 (E_RNA) where: Base-Base interactions energy: -284.440 where: short stacking energy: -133.833 Base-Backbone interact. energy: -0.168 local terms energy: -155.688899 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -31.324 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: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -431.346638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.346638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.862022 (E_RNA) where: Base-Base interactions energy: -291.745 where: short stacking energy: -129.214 Base-Backbone interact. energy: -0.702 local terms energy: -139.414526 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -402.405892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.405892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.418202 (E_RNA) where: Base-Base interactions energy: -273.000 where: short stacking energy: -107.618 Base-Backbone interact. energy: -1.349 local terms energy: -128.069891 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -18.381 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: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -386.044699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.044699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.867144 (E_RNA) where: Base-Base interactions energy: -249.467 where: short stacking energy: -115.833 Base-Backbone interact. energy: -1.030 local terms energy: -136.370360 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -397.351420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.351420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.871261 (E_RNA) where: Base-Base interactions energy: -271.021 where: short stacking energy: -107.162 Base-Backbone interact. energy: -0.869 local terms energy: -125.981803 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -532.190402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.190402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.468829 (E_RNA) where: Base-Base interactions energy: -359.974 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.703 local terms energy: -171.791940 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -497.921625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.921625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.084075 (E_RNA) where: Base-Base interactions energy: -340.497 where: short stacking energy: -136.648 Base-Backbone interact. energy: -0.343 local terms energy: -157.244332 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -31.360 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: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -466.796155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.796155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.211261 (E_RNA) where: Base-Base interactions energy: -300.256 where: short stacking energy: -139.672 Base-Backbone interact. energy: 0.550 local terms energy: -167.505253 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -470.276414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.276414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.339200 (E_RNA) where: Base-Base interactions energy: -307.201 where: short stacking energy: -134.433 Base-Backbone interact. energy: -0.212 local terms energy: -162.926974 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -36.622 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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -465.369975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.369975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.257596 (E_RNA) where: Base-Base interactions energy: -301.895 where: short stacking energy: -135.809 Base-Backbone interact. energy: -1.570 local terms energy: -167.792592 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 5.888 (S_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: 99 Temperature: 1.150000 Total energy: -430.409399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.409399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.614179 (E_RNA) where: Base-Base interactions energy: -278.917 where: short stacking energy: -122.242 Base-Backbone interact. energy: 0.703 local terms energy: -152.400581 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -33.824 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -399.365952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.365952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.012603 (E_RNA) where: Base-Base interactions energy: -271.954 where: short stacking energy: -110.294 Base-Backbone interact. energy: -0.561 local terms energy: -127.497599 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -405.019511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.019511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.402304 (E_RNA) where: Base-Base interactions energy: -262.484 where: short stacking energy: -113.682 Base-Backbone interact. energy: -0.566 local terms energy: -142.352470 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -28.989 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: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -392.563223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.563223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.472009 (E_RNA) where: Base-Base interactions energy: -266.223 where: short stacking energy: -110.518 Base-Backbone interact. energy: -0.200 local terms energy: -129.048909 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 2.909 (S_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: 99 Temperature: 1.350000 Total energy: -385.383507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.383507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.687395 (E_RNA) where: Base-Base interactions energy: -257.302 where: short stacking energy: -101.991 Base-Backbone interact. energy: -0.425 local terms energy: -127.961072 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -21.043 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: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -540.805541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.805541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.927604 (E_RNA) where: Base-Base interactions energy: -366.904 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.624 local terms energy: -173.399406 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -47.201 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: 100 Temperature: 0.950000 Total energy: -504.857703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.857703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.075562 (E_RNA) where: Base-Base interactions energy: -346.845 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.173 local terms energy: -158.058058 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -40.466 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -460.521333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.521333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.765106 (E_RNA) where: Base-Base interactions energy: -303.161 where: short stacking energy: -136.916 Base-Backbone interact. energy: 0.496 local terms energy: -158.099470 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -480.628681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.628681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.090261 (E_RNA) where: Base-Base interactions energy: -321.958 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.150 local terms energy: -158.982459 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -37.495 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: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -441.310318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.310318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.852630 (E_RNA) where: Base-Base interactions energy: -278.645 where: short stacking energy: -109.478 Base-Backbone interact. energy: 0.493 local terms energy: -163.701187 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -442.051484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.051484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.828031 (E_RNA) where: Base-Base interactions energy: -294.761 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.092 local terms energy: -151.974621 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -408.047907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.047907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.274575 (E_RNA) where: Base-Base interactions energy: -273.233 where: short stacking energy: -104.473 Base-Backbone interact. energy: -0.637 local terms energy: -134.404807 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -396.781271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.781271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.522769 (E_RNA) where: Base-Base interactions energy: -266.456 where: short stacking energy: -103.305 Base-Backbone interact. energy: 0.161 local terms energy: -132.227864 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -392.441683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.441683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.544066 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -110.307 Base-Backbone interact. energy: -2.011 local terms energy: -129.595036 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -22.375 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -362.371609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.371609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.455857 (E_RNA) where: Base-Base interactions energy: -244.549 where: short stacking energy: -100.237 Base-Backbone interact. energy: -0.341 local terms energy: -118.566661 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 1.084 (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: 101 Temperature: 0.900000 Total energy: -520.025268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.025268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.301241 (E_RNA) where: Base-Base interactions energy: -355.377 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.101 local terms energy: -164.822680 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -38.936 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: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -526.599206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.599206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.876270 (E_RNA) where: Base-Base interactions energy: -355.924 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.661 local terms energy: -170.291718 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -40.613 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: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -469.770218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.770218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.907352 (E_RNA) where: Base-Base interactions energy: -302.231 where: short stacking energy: -138.551 Base-Backbone interact. energy: -1.774 local terms energy: -165.902684 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -39.069 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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -478.828380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.828380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.037502 (E_RNA) where: Base-Base interactions energy: -320.295 where: short stacking energy: -138.051 Base-Backbone interact. energy: 0.859 local terms energy: -159.601187 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -34.725 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: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -431.930099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.930099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.541154 (E_RNA) where: Base-Base interactions energy: -286.553 where: short stacking energy: -124.904 Base-Backbone interact. energy: -0.157 local terms energy: -145.830859 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -442.352100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.352100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.593183 (E_RNA) where: Base-Base interactions energy: -295.709 where: short stacking energy: -131.243 Base-Backbone interact. energy: -0.226 local terms energy: -151.658363 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -409.309460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.309460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.177200 (E_RNA) where: Base-Base interactions energy: -261.218 where: short stacking energy: -112.555 Base-Backbone interact. energy: -0.220 local terms energy: -148.739120 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -393.540465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.540465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.173599 (E_RNA) where: Base-Base interactions energy: -247.590 where: short stacking energy: -105.662 Base-Backbone interact. energy: -0.802 local terms energy: -145.781016 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -395.454507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.454507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.230150 (E_RNA) where: Base-Base interactions energy: -257.742 where: short stacking energy: -104.864 Base-Backbone interact. energy: -0.476 local terms energy: -138.012402 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -370.192895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.192895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.250725 (E_RNA) where: Base-Base interactions energy: -263.095 where: short stacking energy: -108.986 Base-Backbone interact. energy: 2.316 local terms energy: -110.471035 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -9.548 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -534.048503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.048503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.084856 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.452 local terms energy: -164.777766 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -39.609 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: 102 Temperature: 0.950000 Total energy: -509.300296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.300296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.555825 (E_RNA) where: Base-Base interactions energy: -337.837 where: short stacking energy: -153.552 Base-Backbone interact. energy: 0.226 local terms energy: -171.944904 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -40.625 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: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -489.303452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.303452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.539059 (E_RNA) where: Base-Base interactions energy: -331.245 where: short stacking energy: -128.608 Base-Backbone interact. energy: 0.181 local terms energy: -158.475167 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -32.997 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: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -456.191440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.191440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.403419 (E_RNA) where: Base-Base interactions energy: -318.090 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.772 local terms energy: -137.541499 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -31.433 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -446.357387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.357387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.943287 (E_RNA) where: Base-Base interactions energy: -292.323 where: short stacking energy: -132.008 Base-Backbone interact. energy: -0.207 local terms energy: -161.412720 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 7.586 (S_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: 102 Temperature: 1.150000 Total energy: -456.919258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.919258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.191350 (E_RNA) where: Base-Base interactions energy: -302.684 where: short stacking energy: -135.522 Base-Backbone interact. energy: -0.124 local terms energy: -154.383463 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -424.439057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.439057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.796405 (E_RNA) where: Base-Base interactions energy: -285.727 where: short stacking energy: -125.803 Base-Backbone interact. energy: 5.424 local terms energy: -144.493321 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -392.476217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.476217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.008035 (E_RNA) where: Base-Base interactions energy: -260.589 where: short stacking energy: -109.827 Base-Backbone interact. energy: 0.381 local terms energy: -132.799870 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -397.833229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.833229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.266536 (E_RNA) where: Base-Base interactions energy: -259.039 where: short stacking energy: -128.152 Base-Backbone interact. energy: -0.379 local terms energy: -139.849234 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -388.721532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.721532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.393566 (E_RNA) where: Base-Base interactions energy: -262.691 where: short stacking energy: -108.129 Base-Backbone interact. energy: 0.955 local terms energy: -127.657990 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -534.748497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.748497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.017566 (E_RNA) where: Base-Base interactions energy: -362.089 where: short stacking energy: -157.495 Base-Backbone interact. energy: -1.420 local terms energy: -171.508780 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -42.555 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: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -513.094299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.094299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.549777 (E_RNA) where: Base-Base interactions energy: -332.365 where: short stacking energy: -158.072 Base-Backbone interact. energy: 1.394 local terms energy: -182.578599 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -41.950 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: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -494.404487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.404487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.585252 (E_RNA) where: Base-Base interactions energy: -334.186 where: short stacking energy: -144.460 Base-Backbone interact. energy: 0.126 local terms energy: -160.525188 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -490.242589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.242589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.685758 (E_RNA) where: Base-Base interactions energy: -323.953 where: short stacking energy: -142.585 Base-Backbone interact. energy: -1.230 local terms energy: -171.502801 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -443.910662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.910662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.144783 (E_RNA) where: Base-Base interactions energy: -293.008 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.193 local terms energy: -150.943576 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -35.902 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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -427.451254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.451254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.905151 (E_RNA) where: Base-Base interactions energy: -286.691 where: short stacking energy: -136.980 Base-Backbone interact. energy: -1.049 local terms energy: -140.165455 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -408.461530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.461530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.780346 (E_RNA) where: Base-Base interactions energy: -280.683 where: short stacking energy: -124.488 Base-Backbone interact. energy: -0.188 local terms energy: -127.909294 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -406.258057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.258057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.981802 (E_RNA) where: Base-Base interactions energy: -278.522 where: short stacking energy: -126.672 Base-Backbone interact. energy: -1.065 local terms energy: -127.395188 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -370.889820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.889820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.076234 (E_RNA) where: Base-Base interactions energy: -251.531 where: short stacking energy: -97.642 Base-Backbone interact. energy: 0.253 local terms energy: -119.798180 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -17.681 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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -369.578004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.578004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.754179 (E_RNA) where: Base-Base interactions energy: -244.192 where: short stacking energy: -100.278 Base-Backbone interact. energy: -0.644 local terms energy: -124.918904 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -23.857 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: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -522.734327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.734327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.933509 (E_RNA) where: Base-Base interactions energy: -334.492 where: short stacking energy: -157.258 Base-Backbone interact. energy: -1.138 local terms energy: -187.303246 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -49.870 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: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -525.029276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.029276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.617949 (E_RNA) where: Base-Base interactions energy: -348.575 where: short stacking energy: -143.495 Base-Backbone interact. energy: -1.659 local terms energy: -175.384397 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -488.038082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.038082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.400290 (E_RNA) where: Base-Base interactions energy: -326.356 where: short stacking energy: -146.373 Base-Backbone interact. energy: -2.138 local terms energy: -164.906096 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -489.654551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.654551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.910923 (E_RNA) where: Base-Base interactions energy: -344.970 where: short stacking energy: -142.108 Base-Backbone interact. energy: -1.638 local terms energy: -143.303389 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -34.668 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: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -441.816159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.816159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.180365 (E_RNA) where: Base-Base interactions energy: -298.053 where: short stacking energy: -136.655 Base-Backbone interact. energy: -0.442 local terms energy: -143.685672 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -32.894 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: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -422.907862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.907862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.010591 (E_RNA) where: Base-Base interactions energy: -287.756 where: short stacking energy: -123.417 Base-Backbone interact. energy: 2.263 local terms energy: -137.517618 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -27.859 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: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -413.404190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.404190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.555094 (E_RNA) where: Base-Base interactions energy: -288.765 where: short stacking energy: -112.893 Base-Backbone interact. energy: 0.019 local terms energy: -124.808840 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -23.888 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: 104 Temperature: 1.250000 Total energy: -387.778846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.778846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.169060 (E_RNA) where: Base-Base interactions energy: -254.609 where: short stacking energy: -104.761 Base-Backbone interact. energy: -0.501 local terms energy: -133.058715 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -24.486 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: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -386.504907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.504907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.859076 (E_RNA) where: Base-Base interactions energy: -261.246 where: short stacking energy: -107.162 Base-Backbone interact. energy: -0.991 local terms energy: -124.621560 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -381.537369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.537369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.045375 (E_RNA) where: Base-Base interactions energy: -244.263 where: short stacking energy: -103.098 Base-Backbone interact. energy: 3.767 local terms energy: -142.549101 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -504.396512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.396512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.746964 (E_RNA) where: Base-Base interactions energy: -336.232 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.156 local terms energy: -168.359065 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -38.909 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: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -519.301027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.301027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.483753 (E_RNA) where: Base-Base interactions energy: -345.142 where: short stacking energy: -132.732 Base-Backbone interact. energy: -0.790 local terms energy: -173.551227 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -35.255 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: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -459.236785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.236785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.582318 (E_RNA) where: Base-Base interactions energy: -312.518 where: short stacking energy: -137.114 Base-Backbone interact. energy: 4.310 local terms energy: -156.373919 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 5.346 (S_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: 105 Temperature: 1.050000 Total energy: -457.903801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.903801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.323656 (E_RNA) where: Base-Base interactions energy: -307.476 where: short stacking energy: -137.504 Base-Backbone interact. energy: -0.283 local terms energy: -150.565064 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -38.531 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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -442.606152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.606152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.221914 (E_RNA) where: Base-Base interactions energy: -298.840 where: short stacking energy: -139.726 Base-Backbone interact. energy: -0.792 local terms energy: -143.589428 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -421.272615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.272615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.859208 (E_RNA) where: Base-Base interactions energy: -287.463 where: short stacking energy: -108.330 Base-Backbone interact. energy: -0.335 local terms energy: -134.060815 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -410.096316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.096316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.361569 (E_RNA) where: Base-Base interactions energy: -292.258 where: short stacking energy: -125.692 Base-Backbone interact. energy: -0.498 local terms energy: -117.605974 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -23.157 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: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -407.015950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.015950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.828834 (E_RNA) where: Base-Base interactions energy: -266.252 where: short stacking energy: -115.325 Base-Backbone interact. energy: -0.314 local terms energy: -141.262618 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -390.853886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.853886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.202952 (E_RNA) where: Base-Base interactions energy: -251.826 where: short stacking energy: -109.824 Base-Backbone interact. energy: -0.115 local terms energy: -139.262094 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -28.760 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: 105 Temperature: 1.350000 Total energy: -372.756815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.756815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.737903 (E_RNA) where: Base-Base interactions energy: -233.980 where: short stacking energy: -91.833 Base-Backbone interact. energy: -1.327 local terms energy: -138.431306 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -527.265533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.265533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.324864 (E_RNA) where: Base-Base interactions energy: -342.076 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.741 local terms energy: -184.507160 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -37.313 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -527.553270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.553270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.083307 (E_RNA) where: Base-Base interactions energy: -359.241 where: short stacking energy: -138.509 Base-Backbone interact. energy: -1.656 local terms energy: -167.186474 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -476.339980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.339980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.270889 (E_RNA) where: Base-Base interactions energy: -319.751 where: short stacking energy: -131.573 Base-Backbone interact. energy: -1.377 local terms energy: -162.142522 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 6.931 (S_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: 106 Temperature: 1.050000 Total energy: -464.468336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.468336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.454670 (E_RNA) where: Base-Base interactions energy: -302.410 where: short stacking energy: -148.845 Base-Backbone interact. energy: -0.027 local terms energy: -163.018133 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -441.690369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.690369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.896364 (E_RNA) where: Base-Base interactions energy: -294.025 where: short stacking energy: -142.252 Base-Backbone interact. energy: -0.466 local terms energy: -147.406088 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -38.717 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -438.782419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.782419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.351358 (E_RNA) where: Base-Base interactions energy: -288.587 where: short stacking energy: -125.029 Base-Backbone interact. energy: -0.012 local terms energy: -150.752301 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -393.715299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.715299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.331857 (E_RNA) where: Base-Base interactions energy: -262.574 where: short stacking energy: -122.373 Base-Backbone interact. energy: 0.285 local terms energy: -132.042498 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -411.965602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.965602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.852361 (E_RNA) where: Base-Base interactions energy: -273.867 where: short stacking energy: -119.371 Base-Backbone interact. energy: -0.678 local terms energy: -138.307265 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -389.110795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.110795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.176928 (E_RNA) where: Base-Base interactions energy: -268.825 where: short stacking energy: -104.079 Base-Backbone interact. energy: 1.174 local terms energy: -121.526706 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -15.726 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: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -380.931785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.931785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.148791 (E_RNA) where: Base-Base interactions energy: -252.813 where: short stacking energy: -107.286 Base-Backbone interact. energy: -0.840 local terms energy: -127.495112 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -20.327 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: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -533.313493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.313493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.729140 (E_RNA) where: Base-Base interactions energy: -359.295 where: short stacking energy: -163.127 Base-Backbone interact. energy: -1.870 local terms energy: -172.564377 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -503.539622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.539622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.328241 (E_RNA) where: Base-Base interactions energy: -331.742 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.549 local terms energy: -178.036606 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 6.789 (S_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: 107 Temperature: 1.000000 Total energy: -500.362522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.362522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.392738 (E_RNA) where: Base-Base interactions energy: -330.123 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.691 local terms energy: -169.578303 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -35.667 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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -452.662759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.662759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.781292 (E_RNA) where: Base-Base interactions energy: -307.292 where: short stacking energy: -129.174 Base-Backbone interact. energy: -1.630 local terms energy: -143.858965 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -34.575 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: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -461.117171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.117171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.449566 (E_RNA) where: Base-Base interactions energy: -309.900 where: short stacking energy: -141.269 Base-Backbone interact. energy: -0.424 local terms energy: -151.125154 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -34.911 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: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -410.728520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.728520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.497711 (E_RNA) where: Base-Base interactions energy: -268.668 where: short stacking energy: -110.841 Base-Backbone interact. energy: -0.587 local terms energy: -142.242472 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -417.294933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.294933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.756692 (E_RNA) where: Base-Base interactions energy: -268.878 where: short stacking energy: -121.000 Base-Backbone interact. energy: -0.080 local terms energy: -148.798412 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -25.196 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: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -386.627325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.627325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.950760 (E_RNA) where: Base-Base interactions energy: -266.238 where: short stacking energy: -108.093 Base-Backbone interact. energy: -0.295 local terms energy: -120.417625 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -18.648 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: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -409.981733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.981733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.910988 (E_RNA) where: Base-Base interactions energy: -272.185 where: short stacking energy: -114.593 Base-Backbone interact. energy: -0.244 local terms energy: -138.481955 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -380.541929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.541929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.099457 (E_RNA) where: Base-Base interactions energy: -246.174 where: short stacking energy: -98.673 Base-Backbone interact. energy: -0.403 local terms energy: -134.521954 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -538.855680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.855680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.038057 (E_RNA) where: Base-Base interactions energy: -356.970 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.311 local terms energy: -181.757915 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -523.540998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.540998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.743242 (E_RNA) where: Base-Base interactions energy: -348.861 where: short stacking energy: -140.630 Base-Backbone interact. energy: -0.455 local terms energy: -179.427467 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -44.408 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: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -503.189628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.189628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.498401 (E_RNA) where: Base-Base interactions energy: -343.734 where: short stacking energy: -146.478 Base-Backbone interact. energy: -0.069 local terms energy: -159.694632 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -35.022 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: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -448.549344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.549344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.904182 (E_RNA) where: Base-Base interactions energy: -282.116 where: short stacking energy: -127.225 Base-Backbone interact. energy: -1.072 local terms energy: -165.716527 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -463.397212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.397212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.476705 (E_RNA) where: Base-Base interactions energy: -307.621 where: short stacking energy: -133.850 Base-Backbone interact. energy: -0.336 local terms energy: -155.519514 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -33.695 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: 108 Temperature: 1.150000 Total energy: -436.690897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.690897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.477219 (E_RNA) where: Base-Base interactions energy: -291.651 where: short stacking energy: -134.759 Base-Backbone interact. energy: 0.609 local terms energy: -146.434477 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -412.487570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.487570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.019296 (E_RNA) where: Base-Base interactions energy: -275.370 where: short stacking energy: -122.319 Base-Backbone interact. energy: -1.797 local terms energy: -135.853037 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -415.835561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.835561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.189368 (E_RNA) where: Base-Base interactions energy: -273.768 where: short stacking energy: -113.861 Base-Backbone interact. energy: -1.193 local terms energy: -141.227916 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -30.510 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: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -377.414414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.414414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.401310 (E_RNA) where: Base-Base interactions energy: -266.468 where: short stacking energy: -101.347 Base-Backbone interact. energy: -1.532 local terms energy: -110.401573 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -371.236254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.236254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.086764 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -98.377 Base-Backbone interact. energy: 1.106 local terms energy: -113.181673 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -521.269871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.269871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.047054 (E_RNA) where: Base-Base interactions energy: -348.298 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.018 local terms energy: -173.730816 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -511.016406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.016406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.584121 (E_RNA) where: Base-Base interactions energy: -361.183 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.660 local terms energy: -149.741281 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -500.443993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.443993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.321696 (E_RNA) where: Base-Base interactions energy: -348.242 where: short stacking energy: -147.236 Base-Backbone interact. energy: -1.379 local terms energy: -157.699952 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 6.878 (S_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: 109 Temperature: 1.050000 Total energy: -464.108921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.108921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.344438 (E_RNA) where: Base-Base interactions energy: -324.471 where: short stacking energy: -144.520 Base-Backbone interact. energy: 0.289 local terms energy: -140.162086 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -39.723 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: 109 Temperature: 1.100000 Total energy: -460.160154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.160154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.369727 (E_RNA) where: Base-Base interactions energy: -305.640 where: short stacking energy: -125.887 Base-Backbone interact. energy: -0.500 local terms energy: -154.229472 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -34.416 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -442.840870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.840870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.954040 (E_RNA) where: Base-Base interactions energy: -295.739 where: short stacking energy: -122.531 Base-Backbone interact. energy: -0.567 local terms energy: -146.647804 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -30.884 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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -420.691930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.691930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.308415 (E_RNA) where: Base-Base interactions energy: -268.712 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.530 local terms energy: -152.066505 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -404.024637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.024637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.796109 (E_RNA) where: Base-Base interactions energy: -255.935 where: short stacking energy: -120.918 Base-Backbone interact. energy: -0.835 local terms energy: -148.026046 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -395.398677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.398677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.170329 (E_RNA) where: Base-Base interactions energy: -257.224 where: short stacking energy: -105.396 Base-Backbone interact. energy: -2.095 local terms energy: -136.851431 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -390.202498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.202498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.610008 (E_RNA) where: Base-Base interactions energy: -245.755 where: short stacking energy: -102.395 Base-Backbone interact. energy: -1.353 local terms energy: -143.502181 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -513.036254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.036254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.545122 (E_RNA) where: Base-Base interactions energy: -337.148 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.545 local terms energy: -175.852324 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -522.054700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.054700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.135151 (E_RNA) where: Base-Base interactions energy: -350.672 where: short stacking energy: -150.918 Base-Backbone interact. energy: -0.303 local terms energy: -171.160178 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -35.488 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: 110 Temperature: 1.000000 Total energy: -478.286044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.286044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.406711 (E_RNA) where: Base-Base interactions energy: -319.020 where: short stacking energy: -147.427 Base-Backbone interact. energy: -1.362 local terms energy: -158.024344 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -39.278 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -472.010475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.010475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.067125 (E_RNA) where: Base-Base interactions energy: -314.102 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.264 local terms energy: -163.700895 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 6.057 (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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -451.724174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.724174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.994220 (E_RNA) where: Base-Base interactions energy: -297.325 where: short stacking energy: -127.340 Base-Backbone interact. energy: 2.433 local terms energy: -157.101821 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -36.258 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: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -432.268723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.268723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.549321 (E_RNA) where: Base-Base interactions energy: -288.896 where: short stacking energy: -119.928 Base-Backbone interact. energy: -1.681 local terms energy: -141.972215 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -413.009526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.009526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.470187 (E_RNA) where: Base-Base interactions energy: -282.828 where: short stacking energy: -115.438 Base-Backbone interact. energy: -0.587 local terms energy: -130.055181 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -22.106 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: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -407.586217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.586217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.377799 (E_RNA) where: Base-Base interactions energy: -252.054 where: short stacking energy: -109.384 Base-Backbone interact. energy: -0.549 local terms energy: -155.774693 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.792 (S_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: 110 Temperature: 1.300000 Total energy: -399.775684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.775684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.268882 (E_RNA) where: Base-Base interactions energy: -265.018 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.630 local terms energy: -134.621144 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -24.897 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: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -384.145600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.145600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.130988 (E_RNA) where: Base-Base interactions energy: -255.749 where: short stacking energy: -116.465 Base-Backbone interact. energy: -1.006 local terms energy: -128.376360 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -510.585332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.585332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.706553 (E_RNA) where: Base-Base interactions energy: -347.382 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.290 local terms energy: -163.034687 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -42.456 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -508.017740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.017740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.337847 (E_RNA) where: Base-Base interactions energy: -333.042 where: short stacking energy: -141.647 Base-Backbone interact. energy: 0.130 local terms energy: -175.426537 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -39.069 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: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -470.992548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.992548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.233962 (E_RNA) where: Base-Base interactions energy: -314.053 where: short stacking energy: -133.173 Base-Backbone interact. energy: -0.850 local terms energy: -156.331108 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -460.808884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.808884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.413258 (E_RNA) where: Base-Base interactions energy: -306.680 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.492 local terms energy: -160.241085 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 6.604 (S_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: 111 Temperature: 1.100000 Total energy: -448.770146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.770146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.911961 (E_RNA) where: Base-Base interactions energy: -303.399 where: short stacking energy: -140.174 Base-Backbone interact. energy: -2.381 local terms energy: -143.131180 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -38.339 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: 111 Temperature: 1.150000 Total energy: -430.811504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.811504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.453105 (E_RNA) where: Base-Base interactions energy: -278.530 where: short stacking energy: -123.950 Base-Backbone interact. energy: 0.698 local terms energy: -153.621552 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -426.734479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.734479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.017226 (E_RNA) where: Base-Base interactions energy: -268.860 where: short stacking energy: -114.281 Base-Backbone interact. energy: -0.377 local terms energy: -157.779973 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -30.861 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -416.065180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.065180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.230344 (E_RNA) where: Base-Base interactions energy: -277.136 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.564 local terms energy: -138.530024 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -27.467 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: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -388.537758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.537758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.128334 (E_RNA) where: Base-Base interactions energy: -258.667 where: short stacking energy: -108.456 Base-Backbone interact. energy: -0.354 local terms energy: -130.107251 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -387.477225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.477225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.568996 (E_RNA) where: Base-Base interactions energy: -269.304 where: short stacking energy: -105.348 Base-Backbone interact. energy: 2.593 local terms energy: -120.858018 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -21.777 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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -525.843710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.843710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.070061 (E_RNA) where: Base-Base interactions energy: -347.926 where: short stacking energy: -147.372 Base-Backbone interact. energy: -1.814 local terms energy: -176.329641 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -505.040252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.040252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.374594 (E_RNA) where: Base-Base interactions energy: -340.981 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.265 local terms energy: -164.128923 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -485.417721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.417721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.525468 (E_RNA) where: Base-Base interactions energy: -316.014 where: short stacking energy: -146.596 Base-Backbone interact. energy: -0.273 local terms energy: -169.237603 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -39.586 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: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -449.632057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.632057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.045136 (E_RNA) where: Base-Base interactions energy: -297.149 where: short stacking energy: -127.943 Base-Backbone interact. energy: 0.153 local terms energy: -158.049585 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -447.269802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.269802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.488467 (E_RNA) where: Base-Base interactions energy: -294.962 where: short stacking energy: -137.098 Base-Backbone interact. energy: -0.318 local terms energy: -152.208781 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -32.712 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: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -450.771620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.771620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.999250 (E_RNA) where: Base-Base interactions energy: -295.636 where: short stacking energy: -130.061 Base-Backbone interact. energy: 0.260 local terms energy: -155.623966 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -33.489 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: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -440.292643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.292643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.498233 (E_RNA) where: Base-Base interactions energy: -280.797 where: short stacking energy: -119.438 Base-Backbone interact. energy: 1.126 local terms energy: -160.827439 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -35.735 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: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -398.378184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.378184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.797450 (E_RNA) where: Base-Base interactions energy: -258.728 where: short stacking energy: -105.413 Base-Backbone interact. energy: 0.050 local terms energy: -140.119379 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -373.816867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.816867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.264089 (E_RNA) where: Base-Base interactions energy: -260.767 where: short stacking energy: -113.427 Base-Backbone interact. energy: 0.674 local terms energy: -114.171121 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -391.212683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.212683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.863445 (E_RNA) where: Base-Base interactions energy: -249.049 where: short stacking energy: -99.126 Base-Backbone interact. energy: -0.783 local terms energy: -142.032120 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -534.600499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.600499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.731858 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.142 local terms energy: -166.057215 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -37.429 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: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -498.408829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.408829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.556277 (E_RNA) where: Base-Base interactions energy: -339.164 where: short stacking energy: -147.526 Base-Backbone interact. energy: -0.233 local terms energy: -159.159310 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -42.382 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: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -498.684010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.684010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.892735 (E_RNA) where: Base-Base interactions energy: -340.404 where: short stacking energy: -150.590 Base-Backbone interact. energy: -0.916 local terms energy: -157.572445 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -463.560490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.560490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.791354 (E_RNA) where: Base-Base interactions energy: -314.369 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.866 local terms energy: -153.556680 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 5.231 (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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -445.623871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.623871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.675069 (E_RNA) where: Base-Base interactions energy: -290.167 where: short stacking energy: -128.966 Base-Backbone interact. energy: -1.398 local terms energy: -155.110340 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -408.533900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.533900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.359494 (E_RNA) where: Base-Base interactions energy: -258.705 where: short stacking energy: -118.445 Base-Backbone interact. energy: -0.307 local terms energy: -150.346988 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -32.191 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -445.087184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.087184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.195587 (E_RNA) where: Base-Base interactions energy: -298.451 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.992 local terms energy: -145.752250 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -30.521 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: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -392.766379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.766379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.679054 (E_RNA) where: Base-Base interactions energy: -265.226 where: short stacking energy: -123.745 Base-Backbone interact. energy: -0.350 local terms energy: -128.102289 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -406.082744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.082744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.787456 (E_RNA) where: Base-Base interactions energy: -276.488 where: short stacking energy: -117.068 Base-Backbone interact. energy: -0.753 local terms energy: -129.546889 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.705 (S_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: 113 Temperature: 1.350000 Total energy: -370.269505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.269505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.413323 (E_RNA) where: Base-Base interactions energy: -248.724 where: short stacking energy: -95.961 Base-Backbone interact. energy: -1.041 local terms energy: -120.648861 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -526.912691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.912691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.466012 (E_RNA) where: Base-Base interactions energy: -342.433 where: short stacking energy: -163.420 Base-Backbone interact. energy: 0.294 local terms energy: -185.326749 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -520.368896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.368896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.712412 (E_RNA) where: Base-Base interactions energy: -351.552 where: short stacking energy: -141.606 Base-Backbone interact. energy: 0.349 local terms energy: -169.509719 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -489.856371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.856371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.205094 (E_RNA) where: Base-Base interactions energy: -320.195 where: short stacking energy: -149.400 Base-Backbone interact. energy: -1.202 local terms energy: -174.808052 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 6.349 (S_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: -470.686325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.686325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.287489 (E_RNA) where: Base-Base interactions energy: -318.454 where: short stacking energy: -136.053 Base-Backbone interact. energy: 1.029 local terms energy: -153.862524 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -460.995420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.995420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.337369 (E_RNA) where: Base-Base interactions energy: -298.597 where: short stacking energy: -129.312 Base-Backbone interact. energy: -0.727 local terms energy: -162.013651 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -412.182632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.182632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.377632 (E_RNA) where: Base-Base interactions energy: -255.683 where: short stacking energy: -115.937 Base-Backbone interact. energy: -1.266 local terms energy: -155.428959 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -26.012 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: 114 Temperature: 1.200000 Total energy: -426.715020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.715020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.975361 (E_RNA) where: Base-Base interactions energy: -277.253 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.474 local terms energy: -149.248645 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -389.612496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.612496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.304570 (E_RNA) where: Base-Base interactions energy: -264.038 where: short stacking energy: -101.985 Base-Backbone interact. energy: 1.926 local terms energy: -128.192117 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -388.756875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.756875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.342970 (E_RNA) where: Base-Base interactions energy: -256.488 where: short stacking energy: -111.137 Base-Backbone interact. energy: -0.637 local terms energy: -132.217921 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -365.910242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.910242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.788541 (E_RNA) where: Base-Base interactions energy: -254.311 where: short stacking energy: -108.377 Base-Backbone interact. energy: -0.809 local terms energy: -117.668103 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 6.878 (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: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -521.783636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.783636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.298194 (E_RNA) where: Base-Base interactions energy: -359.788 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.985 local terms energy: -161.525652 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -492.276215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.276215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.549196 (E_RNA) where: Base-Base interactions energy: -331.271 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.521 local terms energy: -165.756910 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -511.579499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.579499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.706644 (E_RNA) where: Base-Base interactions energy: -346.694 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.293 local terms energy: -164.719279 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -40.309 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: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -465.991793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.991793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.218101 (E_RNA) where: Base-Base interactions energy: -300.351 where: short stacking energy: -124.771 Base-Backbone interact. energy: 0.833 local terms energy: -166.700108 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -35.810 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: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -449.242084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.242084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.771181 (E_RNA) where: Base-Base interactions energy: -303.719 where: short stacking energy: -130.918 Base-Backbone interact. energy: -0.493 local terms energy: -145.559163 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -450.201668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.201668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.401110 (E_RNA) where: Base-Base interactions energy: -300.771 where: short stacking energy: -133.033 Base-Backbone interact. energy: -0.590 local terms energy: -149.039667 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -32.103 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -435.788938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.788938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.948012 (E_RNA) where: Base-Base interactions energy: -289.172 where: short stacking energy: -131.317 Base-Backbone interact. energy: -0.297 local terms energy: -146.479271 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -36.285 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: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -420.468062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.468062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.261805 (E_RNA) where: Base-Base interactions energy: -273.101 where: short stacking energy: -131.150 Base-Backbone interact. energy: -2.157 local terms energy: -146.003737 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -385.006217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.006217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.162187 (E_RNA) where: Base-Base interactions energy: -260.297 where: short stacking energy: -106.502 Base-Backbone interact. energy: -0.687 local terms energy: -125.178511 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -380.797915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.979468 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.291 local terms energy: -131.193075 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 9.182 (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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -521.158577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.158577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.508804 (E_RNA) where: Base-Base interactions energy: -348.850 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.760 local terms energy: -176.898373 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 5.350 (S_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: 116 Temperature: 0.950000 Total energy: -519.790062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.790062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.237910 (E_RNA) where: Base-Base interactions energy: -345.935 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.689 local terms energy: -173.613913 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -507.801072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.801072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.935912 (E_RNA) where: Base-Base interactions energy: -337.341 where: short stacking energy: -137.963 Base-Backbone interact. energy: -1.681 local terms energy: -168.914650 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -35.629 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: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -447.934511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.934511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.151357 (E_RNA) where: Base-Base interactions energy: -292.360 where: short stacking energy: -131.358 Base-Backbone interact. energy: -0.477 local terms energy: -155.313651 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -35.133 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -444.377416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.377416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.644951 (E_RNA) where: Base-Base interactions energy: -309.371 where: short stacking energy: -131.508 Base-Backbone interact. energy: -0.723 local terms energy: -134.551591 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -435.317025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.317025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.683146 (E_RNA) where: Base-Base interactions energy: -296.469 where: short stacking energy: -120.093 Base-Backbone interact. energy: 0.034 local terms energy: -139.247580 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -28.572 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: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -410.246405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.246405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.550120 (E_RNA) where: Base-Base interactions energy: -265.831 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.026 local terms energy: -144.692917 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -36.823 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: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -397.282386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.282386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.064376 (E_RNA) where: Base-Base interactions energy: -251.591 where: short stacking energy: -100.604 Base-Backbone interact. energy: -1.127 local terms energy: -145.345908 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -412.131280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.131280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.518283 (E_RNA) where: Base-Base interactions energy: -275.118 where: short stacking energy: -116.886 Base-Backbone interact. energy: -0.780 local terms energy: -136.620895 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -28.236 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -370.300514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.300514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.515842 (E_RNA) where: Base-Base interactions energy: -248.836 where: short stacking energy: -103.848 Base-Backbone interact. energy: -1.325 local terms energy: -126.354820 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 6.215 (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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -518.937111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.937111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.611395 (E_RNA) where: Base-Base interactions energy: -342.436 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.218 local terms energy: -181.957484 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -51.056 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: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -516.163608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.163608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.524097 (E_RNA) where: Base-Base interactions energy: -350.179 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.482 local terms energy: -165.862642 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -503.802623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.802623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.840891 (E_RNA) where: Base-Base interactions energy: -341.513 where: short stacking energy: -140.391 Base-Backbone interact. energy: -0.629 local terms energy: -161.698786 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -34.572 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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -472.218664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.218664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.470753 (E_RNA) where: Base-Base interactions energy: -302.761 where: short stacking energy: -137.199 Base-Backbone interact. energy: 0.302 local terms energy: -170.011238 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -43.218 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: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -451.380495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.380495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.864148 (E_RNA) where: Base-Base interactions energy: -306.322 where: short stacking energy: -133.489 Base-Backbone interact. energy: -1.871 local terms energy: -143.670722 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -443.303998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.303998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.881029 (E_RNA) where: Base-Base interactions energy: -272.897 where: short stacking energy: -121.660 Base-Backbone interact. energy: -0.102 local terms energy: -170.882197 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -38.558 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: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -425.643159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.643159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.777426 (E_RNA) where: Base-Base interactions energy: -279.079 where: short stacking energy: -128.628 Base-Backbone interact. energy: -0.526 local terms energy: -146.171968 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -31.750 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: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -382.357655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.357655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.202719 (E_RNA) where: Base-Base interactions energy: -248.030 where: short stacking energy: -99.305 Base-Backbone interact. energy: -1.039 local terms energy: -134.133880 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -385.924249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.924249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.007090 (E_RNA) where: Base-Base interactions energy: -252.520 where: short stacking energy: -116.521 Base-Backbone interact. energy: 0.572 local terms energy: -135.059236 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -379.920312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.920312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.187397 (E_RNA) where: Base-Base interactions energy: -243.269 where: short stacking energy: -119.694 Base-Backbone interact. energy: -1.112 local terms energy: -143.806506 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -535.728681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.728681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.921935 (E_RNA) where: Base-Base interactions energy: -362.811 where: short stacking energy: -158.168 Base-Backbone interact. energy: -1.355 local terms energy: -171.755199 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -40.008 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -506.941731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.941731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.429115 (E_RNA) where: Base-Base interactions energy: -336.036 where: short stacking energy: -170.510 Base-Backbone interact. energy: 0.090 local terms energy: -176.482886 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -507.265723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.265723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.686050 (E_RNA) where: Base-Base interactions energy: -335.254 where: short stacking energy: -139.095 Base-Backbone interact. energy: -0.154 local terms energy: -172.277770 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -467.462929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.462929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.883164 (E_RNA) where: Base-Base interactions energy: -307.014 where: short stacking energy: -137.264 Base-Backbone interact. energy: -0.796 local terms energy: -160.073145 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -34.342 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: 118 Temperature: 1.100000 Total energy: -466.490831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.490831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.853059 (E_RNA) where: Base-Base interactions energy: -314.822 where: short stacking energy: -131.681 Base-Backbone interact. energy: -0.457 local terms energy: -151.574325 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -443.157144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.157144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.372999 (E_RNA) where: Base-Base interactions energy: -295.828 where: short stacking energy: -131.662 Base-Backbone interact. energy: 0.543 local terms energy: -148.087809 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -384.280848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.280848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.510959 (E_RNA) where: Base-Base interactions energy: -249.819 where: short stacking energy: -111.786 Base-Backbone interact. energy: 0.929 local terms energy: -138.621355 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 3.230 (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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -407.620500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.620500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.207938 (E_RNA) where: Base-Base interactions energy: -264.227 where: short stacking energy: -113.175 Base-Backbone interact. energy: -1.114 local terms energy: -142.866262 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -407.103558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.103558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.479220 (E_RNA) where: Base-Base interactions energy: -273.624 where: short stacking energy: -114.556 Base-Backbone interact. energy: -0.129 local terms energy: -137.725973 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 4.376 (S_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: 118 Temperature: 1.350000 Total energy: -391.143756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.143756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.628322 (E_RNA) where: Base-Base interactions energy: -263.567 where: short stacking energy: -114.385 Base-Backbone interact. energy: -0.474 local terms energy: -127.586835 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -520.430824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.430824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.491863 (E_RNA) where: Base-Base interactions energy: -344.955 where: short stacking energy: -144.922 Base-Backbone interact. energy: 0.453 local terms energy: -175.989814 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -43.881 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: 119 Temperature: 0.950000 Total energy: -517.684403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.684403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.847808 (E_RNA) where: Base-Base interactions energy: -340.429 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.285 local terms energy: -182.134182 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -45.251 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: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -499.474516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.474516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.657284 (E_RNA) where: Base-Base interactions energy: -332.563 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.473 local terms energy: -166.621136 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -475.316328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.316328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.808498 (E_RNA) where: Base-Base interactions energy: -309.464 where: short stacking energy: -124.860 Base-Backbone interact. energy: -1.484 local terms energy: -164.860413 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -444.925788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.925788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.156854 (E_RNA) where: Base-Base interactions energy: -288.086 where: short stacking energy: -130.124 Base-Backbone interact. energy: 0.452 local terms energy: -157.522654 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -29.744 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: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -431.068600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.068600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.713756 (E_RNA) where: Base-Base interactions energy: -281.602 where: short stacking energy: -121.260 Base-Backbone interact. energy: 2.067 local terms energy: -152.178641 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -393.364382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.364382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.737739 (E_RNA) where: Base-Base interactions energy: -255.600 where: short stacking energy: -116.767 Base-Backbone interact. energy: -0.299 local terms energy: -138.839050 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 1.373 (S_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: 119 Temperature: 1.250000 Total energy: -393.713578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.713578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.315182 (E_RNA) where: Base-Base interactions energy: -263.461 where: short stacking energy: -111.492 Base-Backbone interact. energy: 0.864 local terms energy: -131.718032 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -391.707499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.707499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.165221 (E_RNA) where: Base-Base interactions energy: -257.418 where: short stacking energy: -106.032 Base-Backbone interact. energy: 0.357 local terms energy: -139.104514 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 4.458 (S_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: 119 Temperature: 1.350000 Total energy: -408.444101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.444101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.787700 (E_RNA) where: Base-Base interactions energy: -270.160 where: short stacking energy: -101.521 Base-Backbone interact. energy: 0.469 local terms energy: -139.096447 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -531.414422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.414422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.607863 (E_RNA) where: Base-Base interactions energy: -351.170 where: short stacking energy: -146.909 Base-Backbone interact. energy: -1.259 local terms energy: -179.179384 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -45.822 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -516.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.628074 (E_RNA) where: Base-Base interactions energy: -346.739 where: short stacking energy: -179.712 Base-Backbone interact. energy: 0.810 local terms energy: -175.698813 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -506.133482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.133482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.799438 (E_RNA) where: Base-Base interactions energy: -347.399 where: short stacking energy: -150.502 Base-Backbone interact. energy: 0.009 local terms energy: -159.409245 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -490.014657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.014657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.717421 (E_RNA) where: Base-Base interactions energy: -322.131 where: short stacking energy: -128.280 Base-Backbone interact. energy: 0.834 local terms energy: -169.420250 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -437.104755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.104755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.189375 (E_RNA) where: Base-Base interactions energy: -290.623 where: short stacking energy: -137.019 Base-Backbone interact. energy: -0.456 local terms energy: -147.110187 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -444.866414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.866414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.854229 (E_RNA) where: Base-Base interactions energy: -304.645 where: short stacking energy: -137.105 Base-Backbone interact. energy: -0.573 local terms energy: -140.636385 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -405.855225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.855225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.149210 (E_RNA) where: Base-Base interactions energy: -270.873 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.842 local terms energy: -134.434251 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -402.291865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.291865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.608671 (E_RNA) where: Base-Base interactions energy: -260.793 where: short stacking energy: -115.512 Base-Backbone interact. energy: -0.289 local terms energy: -141.527320 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -381.113011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.113011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.903503 (E_RNA) where: Base-Base interactions energy: -255.736 where: short stacking energy: -109.626 Base-Backbone interact. energy: 3.931 local terms energy: -131.098715 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -370.202496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.202496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.289436 (E_RNA) where: Base-Base interactions energy: -246.451 where: short stacking energy: -107.642 Base-Backbone interact. energy: -0.292 local terms energy: -133.546411 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 10.087 (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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -546.581012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.581012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.959808 (E_RNA) where: Base-Base interactions energy: -370.632 where: short stacking energy: -164.285 Base-Backbone interact. energy: -1.362 local terms energy: -174.965696 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -509.239540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.239540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.552531 (E_RNA) where: Base-Base interactions energy: -343.443 where: short stacking energy: -147.500 Base-Backbone interact. energy: -1.460 local terms energy: -164.650002 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -36.581 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -496.607661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.607661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.739529 (E_RNA) where: Base-Base interactions energy: -326.792 where: short stacking energy: -146.563 Base-Backbone interact. energy: -0.654 local terms energy: -174.293465 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -487.677271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.677271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.745544 (E_RNA) where: Base-Base interactions energy: -329.513 where: short stacking energy: -138.611 Base-Backbone interact. energy: -0.484 local terms energy: -157.748405 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -37.619 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: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -446.094207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.094207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.848568 (E_RNA) where: Base-Base interactions energy: -286.370 where: short stacking energy: -123.366 Base-Backbone interact. energy: -0.925 local terms energy: -159.553374 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.754 (S_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: 121 Temperature: 1.150000 Total energy: -432.703575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.703575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.458020 (E_RNA) where: Base-Base interactions energy: -288.147 where: short stacking energy: -124.575 Base-Backbone interact. energy: 0.377 local terms energy: -145.687788 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.754 (S_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: 121 Temperature: 1.200000 Total energy: -425.098278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.098278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.365443 (E_RNA) where: Base-Base interactions energy: -277.801 where: short stacking energy: -118.668 Base-Backbone interact. energy: -0.207 local terms energy: -147.357487 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -30.361 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: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -390.025009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.025009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.378919 (E_RNA) where: Base-Base interactions energy: -259.161 where: short stacking energy: -106.347 Base-Backbone interact. energy: -1.167 local terms energy: -130.051543 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -24.842 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: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -377.769858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.769858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.601328 (E_RNA) where: Base-Base interactions energy: -244.145 where: short stacking energy: -94.737 Base-Backbone interact. energy: 0.161 local terms energy: -134.617291 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -371.843408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.843408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.020660 (E_RNA) where: Base-Base interactions energy: -247.524 where: short stacking energy: -98.138 Base-Backbone interact. energy: -0.951 local terms energy: -123.545129 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -20.621 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: 122 Temperature: 0.900000 Total energy: -531.375982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.375982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552820 (E_RNA) where: Base-Base interactions energy: -361.827 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.804 local terms energy: -168.921419 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -34.144 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -540.312445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.312445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.503046 (E_RNA) where: Base-Base interactions energy: -366.754 where: short stacking energy: -161.782 Base-Backbone interact. energy: -1.055 local terms energy: -172.693913 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -43.427 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: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -476.131526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.131526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.294057 (E_RNA) where: Base-Base interactions energy: -316.614 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.415 local terms energy: -160.264954 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 1.163 (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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -470.362329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.362329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.730245 (E_RNA) where: Base-Base interactions energy: -317.600 where: short stacking energy: -144.693 Base-Backbone interact. energy: 4.142 local terms energy: -163.272268 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 6.368 (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: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -465.849988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.849988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.253039 (E_RNA) where: Base-Base interactions energy: -305.598 where: short stacking energy: -139.495 Base-Backbone interact. energy: 0.931 local terms energy: -161.585991 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -34.996 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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -437.899023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.899023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.247814 (E_RNA) where: Base-Base interactions energy: -282.969 where: short stacking energy: -132.450 Base-Backbone interact. energy: -0.663 local terms energy: -154.615894 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -36.532 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: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -417.607413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.607413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.154589 (E_RNA) where: Base-Base interactions energy: -286.724 where: short stacking energy: -114.520 Base-Backbone interact. energy: -0.336 local terms energy: -131.094525 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -392.816065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.816065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.408472 (E_RNA) where: Base-Base interactions energy: -251.496 where: short stacking energy: -101.634 Base-Backbone interact. energy: -0.506 local terms energy: -141.406623 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -381.665422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.665422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.969885 (E_RNA) where: Base-Base interactions energy: -245.618 where: short stacking energy: -95.895 Base-Backbone interact. energy: -0.712 local terms energy: -136.639726 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -377.924423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.924423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.660936 (E_RNA) where: Base-Base interactions energy: -253.520 where: short stacking energy: -107.730 Base-Backbone interact. energy: -0.767 local terms energy: -124.373930 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -526.120923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.120923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.206716 (E_RNA) where: Base-Base interactions energy: -350.722 where: short stacking energy: -153.872 Base-Backbone interact. energy: -2.055 local terms energy: -173.429900 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -44.012 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -530.787083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.787083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.997234 (E_RNA) where: Base-Base interactions energy: -352.765 where: short stacking energy: -162.958 Base-Backbone interact. energy: -1.376 local terms energy: -176.856568 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -44.251 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -481.370001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.370001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.710772 (E_RNA) where: Base-Base interactions energy: -324.465 where: short stacking energy: -140.170 Base-Backbone interact. energy: -1.368 local terms energy: -155.877954 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -38.834 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: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -493.517116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.517116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.343898 (E_RNA) where: Base-Base interactions energy: -341.032 where: short stacking energy: -138.655 Base-Backbone interact. energy: -0.983 local terms energy: -157.329041 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -452.528432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.528432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.078429 (E_RNA) where: Base-Base interactions energy: -298.355 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.953 local terms energy: -153.770235 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -34.576 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: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -440.548255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.548255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.065488 (E_RNA) where: Base-Base interactions energy: -281.007 where: short stacking energy: -124.575 Base-Backbone interact. energy: -1.890 local terms energy: -158.168143 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -421.530374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.530374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.056698 (E_RNA) where: Base-Base interactions energy: -281.179 where: short stacking energy: -107.175 Base-Backbone interact. energy: 3.211 local terms energy: -144.089001 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -395.570595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.570595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.708355 (E_RNA) where: Base-Base interactions energy: -255.069 where: short stacking energy: -103.640 Base-Backbone interact. energy: 1.277 local terms energy: -141.916650 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -24.404 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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -364.823506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.823506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.261538 (E_RNA) where: Base-Base interactions energy: -244.890 where: short stacking energy: -94.464 Base-Backbone interact. energy: -0.619 local terms energy: -119.751848 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -15.637 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: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -380.777545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.777545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.386790 (E_RNA) where: Base-Base interactions energy: -251.312 where: short stacking energy: -103.939 Base-Backbone interact. energy: 0.058 local terms energy: -130.133201 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -551.641435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.641435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.700613 (E_RNA) where: Base-Base interactions energy: -375.778 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.586 local terms energy: -175.335911 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -43.605 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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -522.253951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.253951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.502518 (E_RNA) where: Base-Base interactions energy: -354.469 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.714 local terms energy: -167.319561 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -39.624 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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -506.348927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.348927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.650440 (E_RNA) where: Base-Base interactions energy: -352.610 where: short stacking energy: -136.966 Base-Backbone interact. energy: -0.946 local terms energy: -159.094825 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 6.302 (S_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: 124 Temperature: 1.050000 Total energy: -466.135744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.135744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.848862 (E_RNA) where: Base-Base interactions energy: -305.985 where: short stacking energy: -153.827 Base-Backbone interact. energy: -1.351 local terms energy: -159.513008 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -451.378776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.378776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.471407 (E_RNA) where: Base-Base interactions energy: -298.373 where: short stacking energy: -126.474 Base-Backbone interact. energy: -2.053 local terms energy: -151.045908 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -32.682 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -433.580964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.580964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.463488 (E_RNA) where: Base-Base interactions energy: -280.827 where: short stacking energy: -114.828 Base-Backbone interact. energy: -0.401 local terms energy: -153.236028 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -419.310378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.310378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.556378 (E_RNA) where: Base-Base interactions energy: -276.661 where: short stacking energy: -113.970 Base-Backbone interact. energy: -0.383 local terms energy: -142.512856 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -27.244 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: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -423.346034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.346034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.824261 (E_RNA) where: Base-Base interactions energy: -278.986 where: short stacking energy: -112.093 Base-Backbone interact. energy: 0.735 local terms energy: -145.572985 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -23.909 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -379.635138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.635138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.917497 (E_RNA) where: Base-Base interactions energy: -250.048 where: short stacking energy: -94.241 Base-Backbone interact. energy: -0.601 local terms energy: -129.268596 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -358.895843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.895843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.735184 (E_RNA) where: Base-Base interactions energy: -228.300 where: short stacking energy: -94.434 Base-Backbone interact. energy: -0.294 local terms energy: -131.141353 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -547.272846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.272846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.582731 (E_RNA) where: Base-Base interactions energy: -369.538 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.572 local terms energy: -177.472468 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -519.553934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.553934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.436929 (E_RNA) where: Base-Base interactions energy: -353.418 where: short stacking energy: -155.224 Base-Backbone interact. energy: 0.657 local terms energy: -171.675775 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 4.883 (S_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: -513.343367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.343367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.031456 (E_RNA) where: Base-Base interactions energy: -357.229 where: short stacking energy: -146.410 Base-Backbone interact. energy: 0.109 local terms energy: -156.911114 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -468.773617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.773617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.969523 (E_RNA) where: Base-Base interactions energy: -315.844 where: short stacking energy: -138.187 Base-Backbone interact. energy: 0.729 local terms energy: -153.855259 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -39.107 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: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -453.155491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.155491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.416204 (E_RNA) where: Base-Base interactions energy: -297.216 where: short stacking energy: -126.304 Base-Backbone interact. energy: -0.687 local terms energy: -155.512901 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -33.993 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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -424.559767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.559767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.128738 (E_RNA) where: Base-Base interactions energy: -279.615 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.263 local terms energy: -145.251509 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -446.021475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.021475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.608818 (E_RNA) where: Base-Base interactions energy: -294.491 where: short stacking energy: -138.771 Base-Backbone interact. energy: -0.451 local terms energy: -151.666861 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -402.222077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.222077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.817824 (E_RNA) where: Base-Base interactions energy: -270.660 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.161 local terms energy: -131.996877 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -383.831947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.831947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.161460 (E_RNA) where: Base-Base interactions energy: -252.122 where: short stacking energy: -104.587 Base-Backbone interact. energy: -0.420 local terms energy: -131.618867 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -24.177 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: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -378.222677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.222677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.736279 (E_RNA) where: Base-Base interactions energy: -247.239 where: short stacking energy: -111.921 Base-Backbone interact. energy: -1.421 local terms energy: -130.076129 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -26.821 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: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -544.926081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.926081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.007942 (E_RNA) where: Base-Base interactions energy: -365.708 where: short stacking energy: -160.268 Base-Backbone interact. energy: -1.645 local terms energy: -177.655108 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -44.375 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: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -527.134499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.134499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.837395 (E_RNA) where: Base-Base interactions energy: -365.458 where: short stacking energy: -141.705 Base-Backbone interact. energy: 0.299 local terms energy: -167.678147 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -506.038872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.038872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.299932 (E_RNA) where: Base-Base interactions energy: -335.331 where: short stacking energy: -146.967 Base-Backbone interact. energy: -0.523 local terms energy: -170.445212 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -36.178 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -466.297776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.297776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.518097 (E_RNA) where: Base-Base interactions energy: -308.101 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.684 local terms energy: -157.732838 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -36.042 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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -450.318367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.318367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.901013 (E_RNA) where: Base-Base interactions energy: -295.641 where: short stacking energy: -126.197 Base-Backbone interact. energy: 0.740 local terms energy: -155.999815 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -34.805 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -446.239743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.239743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.322167 (E_RNA) where: Base-Base interactions energy: -289.836 where: short stacking energy: -126.625 Base-Backbone interact. energy: 0.263 local terms energy: -156.748874 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -32.996 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: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -431.401681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.401681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.662144 (E_RNA) where: Base-Base interactions energy: -288.711 where: short stacking energy: -131.381 Base-Backbone interact. energy: -0.257 local terms energy: -142.693444 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -419.054831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.054831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.765559 (E_RNA) where: Base-Base interactions energy: -274.509 where: short stacking energy: -115.251 Base-Backbone interact. energy: -2.054 local terms energy: -143.202267 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -383.392800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.392800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.918070 (E_RNA) where: Base-Base interactions energy: -259.651 where: short stacking energy: -106.662 Base-Backbone interact. energy: 1.740 local terms energy: -126.007868 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -387.967323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.967323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.798786 (E_RNA) where: Base-Base interactions energy: -262.204 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.153 local terms energy: -126.442334 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -553.724651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.724651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949957 (E_RNA) where: Base-Base interactions energy: -371.245 where: short stacking energy: -163.709 Base-Backbone interact. energy: 0.001 local terms energy: -182.706311 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -45.893 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: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -515.320497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.320497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.532287 (E_RNA) where: Base-Base interactions energy: -346.678 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.932 local terms energy: -172.922124 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 5.212 (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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -514.001816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.001816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.570747 (E_RNA) where: Base-Base interactions energy: -360.033 where: short stacking energy: -149.818 Base-Backbone interact. energy: 1.914 local terms energy: -156.451336 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -445.452235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.452235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.509668 (E_RNA) where: Base-Base interactions energy: -291.526 where: short stacking energy: -124.671 Base-Backbone interact. energy: -1.268 local terms energy: -152.716458 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -28.507 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -459.965137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.965137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.337524 (E_RNA) where: Base-Base interactions energy: -297.617 where: short stacking energy: -136.144 Base-Backbone interact. energy: -0.304 local terms energy: -162.416760 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -455.386640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.386640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.918794 (E_RNA) where: Base-Base interactions energy: -306.782 where: short stacking energy: -115.261 Base-Backbone interact. energy: 1.685 local terms energy: -150.821555 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -429.394733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.394733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.938617 (E_RNA) where: Base-Base interactions energy: -273.110 where: short stacking energy: -118.878 Base-Backbone interact. energy: -0.994 local terms energy: -155.834729 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -394.431065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.431065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.896885 (E_RNA) where: Base-Base interactions energy: -261.460 where: short stacking energy: -118.964 Base-Backbone interact. energy: -1.191 local terms energy: -132.245203 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -26.885 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: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -414.749692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.749692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.142965 (E_RNA) where: Base-Base interactions energy: -282.602 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.487 local terms energy: -132.053844 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -32.951 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: 127 Temperature: 1.350000 Total energy: -381.321572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.321572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.754941 (E_RNA) where: Base-Base interactions energy: -272.397 where: short stacking energy: -119.013 Base-Backbone interact. energy: 0.416 local terms energy: -109.774060 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -550.022074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.022074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.143203 (E_RNA) where: Base-Base interactions energy: -374.677 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.652 local terms energy: -174.814490 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.257 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: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -524.447329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.447329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.316770 (E_RNA) where: Base-Base interactions energy: -362.304 where: short stacking energy: -164.547 Base-Backbone interact. energy: 0.098 local terms energy: -169.110000 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 6.869 (S_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: 128 Temperature: 1.000000 Total energy: -483.025555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.025555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.251522 (E_RNA) where: Base-Base interactions energy: -326.401 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.167 local terms energy: -156.683304 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -37.939 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: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -491.661480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.661480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.848450 (E_RNA) where: Base-Base interactions energy: -341.385 where: short stacking energy: -141.582 Base-Backbone interact. energy: 0.015 local terms energy: -151.477872 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 1.187 (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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -464.237853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.237853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.379212 (E_RNA) where: Base-Base interactions energy: -319.182 where: short stacking energy: -129.661 Base-Backbone interact. energy: 0.792 local terms energy: -145.988809 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -30.634 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: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -437.297947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.297947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.816826 (E_RNA) where: Base-Base interactions energy: -284.524 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.583 local terms energy: -152.710160 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -399.534025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.534025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.148623 (E_RNA) where: Base-Base interactions energy: -257.600 where: short stacking energy: -98.256 Base-Backbone interact. energy: -1.340 local terms energy: -141.208693 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -420.837118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.837118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.207314 (E_RNA) where: Base-Base interactions energy: -266.193 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.477 local terms energy: -154.537272 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -33.291 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: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -411.185335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.185335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.407431 (E_RNA) where: Base-Base interactions energy: -266.700 where: short stacking energy: -107.350 Base-Backbone interact. energy: -2.657 local terms energy: -142.050508 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -26.229 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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -392.100773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.100773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.455641 (E_RNA) where: Base-Base interactions energy: -271.504 where: short stacking energy: -104.176 Base-Backbone interact. energy: -1.609 local terms energy: -119.342455 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -21.939 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -541.157707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.157707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.157727 (E_RNA) where: Base-Base interactions energy: -370.813 where: short stacking energy: -162.850 Base-Backbone interact. energy: 0.878 local terms energy: -171.222456 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.000 (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: 129 Temperature: 0.950000 Total energy: -522.313441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.313441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.360571 (E_RNA) where: Base-Base interactions energy: -350.955 where: short stacking energy: -147.519 Base-Backbone interact. energy: -1.020 local terms energy: -174.384898 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 4.047 (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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -472.403826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.403826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.601904 (E_RNA) where: Base-Base interactions energy: -301.365 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.751 local terms energy: -170.486240 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -35.959 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: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -461.985274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.985274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.345589 (E_RNA) where: Base-Base interactions energy: -311.748 where: short stacking energy: -135.665 Base-Backbone interact. energy: -0.529 local terms energy: -150.068765 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -35.416 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -479.483108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.483108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.112697 (E_RNA) where: Base-Base interactions energy: -331.069 where: short stacking energy: -142.430 Base-Backbone interact. energy: -0.671 local terms energy: -148.372735 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -441.579320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.579320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.802272 (E_RNA) where: Base-Base interactions energy: -300.175 where: short stacking energy: -127.803 Base-Backbone interact. energy: 0.412 local terms energy: -142.039246 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -35.481 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: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -413.074028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.074028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.577213 (E_RNA) where: Base-Base interactions energy: -278.289 where: short stacking energy: -120.691 Base-Backbone interact. energy: 0.806 local terms energy: -136.094441 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -35.427 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -415.442540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.442540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.924262 (E_RNA) where: Base-Base interactions energy: -267.908 where: short stacking energy: -118.406 Base-Backbone interact. energy: -0.396 local terms energy: -147.619675 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -31.865 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: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -408.025262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.025262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.424439 (E_RNA) where: Base-Base interactions energy: -278.505 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.705 local terms energy: -129.214371 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -22.424 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: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -393.198570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.198570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.562373 (E_RNA) where: Base-Base interactions energy: -262.544 where: short stacking energy: -105.454 Base-Backbone interact. energy: -1.432 local terms energy: -129.586564 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -28.340 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: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -556.888082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.888082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.235069 (E_RNA) where: Base-Base interactions energy: -369.153 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.612 local terms energy: -187.469595 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -521.700054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.700054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.836059 (E_RNA) where: Base-Base interactions energy: -366.960 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.552 local terms energy: -161.323576 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 7.136 (S_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: 130 Temperature: 1.000000 Total energy: -479.844525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.844525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.223565 (E_RNA) where: Base-Base interactions energy: -319.299 where: short stacking energy: -143.339 Base-Backbone interact. energy: -0.817 local terms energy: -160.107465 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -36.391 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: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -431.675128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.675128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.818804 (E_RNA) where: Base-Base interactions energy: -288.824 where: short stacking energy: -116.388 Base-Backbone interact. energy: -0.399 local terms energy: -142.595536 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -21.567 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: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -475.167257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.167257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.326336 (E_RNA) where: Base-Base interactions energy: -328.025 where: short stacking energy: -133.491 Base-Backbone interact. energy: -1.200 local terms energy: -146.101220 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -37.252 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: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -436.204786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.204786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.678742 (E_RNA) where: Base-Base interactions energy: -292.368 where: short stacking energy: -129.388 Base-Backbone interact. energy: -0.196 local terms energy: -144.114166 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -432.316491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.316491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.046075 (E_RNA) where: Base-Base interactions energy: -292.838 where: short stacking energy: -127.982 Base-Backbone interact. energy: 1.840 local terms energy: -142.047721 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -391.789737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.789737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.953555 (E_RNA) where: Base-Base interactions energy: -253.199 where: short stacking energy: -106.801 Base-Backbone interact. energy: -0.850 local terms energy: -137.904923 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -28.375 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: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -403.092409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.092409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.007230 (E_RNA) where: Base-Base interactions energy: -274.062 where: short stacking energy: -113.539 Base-Backbone interact. energy: -0.326 local terms energy: -129.618839 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -355.697168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.697168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.861004 (E_RNA) where: Base-Base interactions energy: -232.687 where: short stacking energy: -105.761 Base-Backbone interact. energy: -0.733 local terms energy: -123.441876 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -544.862551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.862551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.981922 (E_RNA) where: Base-Base interactions energy: -357.037 where: short stacking energy: -160.374 Base-Backbone interact. energy: -1.040 local terms energy: -186.904822 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -49.872 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -525.418269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.418269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.525757 (E_RNA) where: Base-Base interactions energy: -358.607 where: short stacking energy: -152.923 Base-Backbone interact. energy: 0.015 local terms energy: -171.934117 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 5.107 (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: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -479.456946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.456946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.605425 (E_RNA) where: Base-Base interactions energy: -326.470 where: short stacking energy: -132.888 Base-Backbone interact. energy: 0.177 local terms energy: -153.311869 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -35.135 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: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -481.717804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.717804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.047844 (E_RNA) where: Base-Base interactions energy: -320.712 where: short stacking energy: -132.819 Base-Backbone interact. energy: -0.497 local terms energy: -160.838494 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -438.681902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.681902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.917548 (E_RNA) where: Base-Base interactions energy: -274.358 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.925 local terms energy: -163.633709 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -35.441 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: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -420.186179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.186179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.229861 (E_RNA) where: Base-Base interactions energy: -290.992 where: short stacking energy: -115.376 Base-Backbone interact. energy: -0.635 local terms energy: -128.602387 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -24.844 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: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -443.898414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.898414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.320151 (E_RNA) where: Base-Base interactions energy: -302.205 where: short stacking energy: -131.305 Base-Backbone interact. energy: 2.305 local terms energy: -144.420335 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -399.633326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.633326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.988920 (E_RNA) where: Base-Base interactions energy: -273.903 where: short stacking energy: -121.376 Base-Backbone interact. energy: -0.205 local terms energy: -125.880456 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -27.288 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: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -371.608095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.608095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.135368 (E_RNA) where: Base-Base interactions energy: -252.393 where: short stacking energy: -117.424 Base-Backbone interact. energy: 0.446 local terms energy: -121.189128 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 1.527 (S_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: 131 Temperature: 1.350000 Total energy: -378.956435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.956435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.356320 (E_RNA) where: Base-Base interactions energy: -263.419 where: short stacking energy: -106.821 Base-Backbone interact. energy: 1.657 local terms energy: -117.594493 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -27.204 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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -563.359588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.359588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.440270 (E_RNA) where: Base-Base interactions energy: -374.455 where: short stacking energy: -166.803 Base-Backbone interact. energy: -1.526 local terms energy: -187.458328 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -49.541 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -529.073551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.073551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.212528 (E_RNA) where: Base-Base interactions energy: -363.636 where: short stacking energy: -150.678 Base-Backbone interact. energy: -1.228 local terms energy: -169.348602 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 5.139 (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: 132 Temperature: 1.000000 Total energy: -508.289540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.289540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.444835 (E_RNA) where: Base-Base interactions energy: -342.629 where: short stacking energy: -146.359 Base-Backbone interact. energy: -0.812 local terms energy: -165.004180 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -35.224 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: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -475.299612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.299612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.197692 (E_RNA) where: Base-Base interactions energy: -310.112 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.895 local terms energy: -165.190860 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.898 (S_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: 132 Temperature: 1.100000 Total energy: -433.782769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.782769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.314751 (E_RNA) where: Base-Base interactions energy: -283.256 where: short stacking energy: -120.530 Base-Backbone interact. energy: -0.246 local terms energy: -150.812898 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -426.404893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.404893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.510024 (E_RNA) where: Base-Base interactions energy: -280.209 where: short stacking energy: -124.036 Base-Backbone interact. energy: -0.392 local terms energy: -146.909175 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -428.839793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.839793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.030183 (E_RNA) where: Base-Base interactions energy: -281.616 where: short stacking energy: -125.305 Base-Backbone interact. energy: -0.823 local terms energy: -146.590770 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -36.577 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: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -415.456617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.456617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.356542 (E_RNA) where: Base-Base interactions energy: -275.303 where: short stacking energy: -123.479 Base-Backbone interact. energy: -1.161 local terms energy: -139.892025 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -400.430131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.430131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.868686 (E_RNA) where: Base-Base interactions energy: -263.626 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.361 local terms energy: -136.880996 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -376.047958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.047958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.654697 (E_RNA) where: Base-Base interactions energy: -245.354 where: short stacking energy: -99.973 Base-Backbone interact. energy: 1.552 local terms energy: -132.853213 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -550.944828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.944828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167932 (E_RNA) where: Base-Base interactions energy: -373.980 where: short stacking energy: -164.332 Base-Backbone interact. energy: 0.845 local terms energy: -178.033167 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -532.573590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.573590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.973910 (E_RNA) where: Base-Base interactions energy: -357.520 where: short stacking energy: -138.154 Base-Backbone interact. energy: -2.342 local terms energy: -178.111502 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -508.544469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.544469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.888001 (E_RNA) where: Base-Base interactions energy: -339.613 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.649 local terms energy: -168.625747 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -467.347977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.347977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.535135 (E_RNA) where: Base-Base interactions energy: -310.654 where: short stacking energy: -134.752 Base-Backbone interact. energy: -0.181 local terms energy: -156.699536 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -36.879 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: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -442.694671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.694671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.086453 (E_RNA) where: Base-Base interactions energy: -293.069 where: short stacking energy: -128.098 Base-Backbone interact. energy: 0.697 local terms energy: -150.714060 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -29.564 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: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -457.232186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.232186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.538915 (E_RNA) where: Base-Base interactions energy: -295.554 where: short stacking energy: -129.999 Base-Backbone interact. energy: 0.197 local terms energy: -162.182045 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -40.771 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: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -411.540896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.540896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.876588 (E_RNA) where: Base-Base interactions energy: -260.060 where: short stacking energy: -114.116 Base-Backbone interact. energy: -0.048 local terms energy: -151.768394 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -408.336525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.432731 (E_RNA) where: Base-Base interactions energy: -265.834 where: short stacking energy: -117.440 Base-Backbone interact. energy: -0.387 local terms energy: -142.212050 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -28.414 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: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -382.522714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.522714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.866581 (E_RNA) where: Base-Base interactions energy: -246.272 where: short stacking energy: -91.209 Base-Backbone interact. energy: -1.048 local terms energy: -135.546590 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -377.521895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.521895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.483505 (E_RNA) where: Base-Base interactions energy: -246.600 where: short stacking energy: -103.187 Base-Backbone interact. energy: 1.503 local terms energy: -133.386413 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -560.257889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.257889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.244649 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.418 local terms energy: -177.228871 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 5.987 (S_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: 134 Temperature: 0.950000 Total energy: -535.223932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.223932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.303008 (E_RNA) where: Base-Base interactions energy: -360.970 where: short stacking energy: -159.472 Base-Backbone interact. energy: 0.035 local terms energy: -174.368231 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -51.681 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: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -509.166596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.166596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.844905 (E_RNA) where: Base-Base interactions energy: -330.657 where: short stacking energy: -147.848 Base-Backbone interact. energy: -0.729 local terms energy: -178.458718 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -470.219418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.219418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.883426 (E_RNA) where: Base-Base interactions energy: -302.200 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.991 local terms energy: -168.692713 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -454.959310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.959310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.337830 (E_RNA) where: Base-Base interactions energy: -302.301 where: short stacking energy: -132.256 Base-Backbone interact. energy: 1.354 local terms energy: -154.390424 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -36.426 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: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -428.317495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.317495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.546378 (E_RNA) where: Base-Base interactions energy: -285.183 where: short stacking energy: -127.599 Base-Backbone interact. energy: -0.111 local terms energy: -143.252998 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -392.871035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.871035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.329062 (E_RNA) where: Base-Base interactions energy: -267.260 where: short stacking energy: -117.212 Base-Backbone interact. energy: -0.358 local terms energy: -125.711485 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -27.121 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: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -374.332163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.332163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.971928 (E_RNA) where: Base-Base interactions energy: -236.770 where: short stacking energy: -97.050 Base-Backbone interact. energy: 1.203 local terms energy: -139.404535 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -381.093893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.093893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.251269 (E_RNA) where: Base-Base interactions energy: -252.263 where: short stacking energy: -100.069 Base-Backbone interact. energy: -0.444 local terms energy: -128.543959 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -23.084 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: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -375.499251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.499251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.132196 (E_RNA) where: Base-Base interactions energy: -246.385 where: short stacking energy: -107.243 Base-Backbone interact. energy: -0.479 local terms energy: -135.268170 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -548.310345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.310345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.506099 (E_RNA) where: Base-Base interactions energy: -389.788 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.751 local terms energy: -163.967588 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -538.170948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.170948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.360344 (E_RNA) where: Base-Base interactions energy: -367.611 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.356 local terms energy: -170.393262 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -514.353064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.353064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.659721 (E_RNA) where: Base-Base interactions energy: -334.348 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.639 local terms energy: -179.672237 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -469.685779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.685779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.733552 (E_RNA) where: Base-Base interactions energy: -311.945 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.115 local terms energy: -158.674030 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -446.660612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.660612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.315437 (E_RNA) where: Base-Base interactions energy: -285.706 where: short stacking energy: -122.776 Base-Backbone interact. energy: -0.378 local terms energy: -161.231889 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -460.513557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.513557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.595141 (E_RNA) where: Base-Base interactions energy: -307.398 where: short stacking energy: -117.930 Base-Backbone interact. energy: 1.072 local terms energy: -155.269354 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -404.285418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.285418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.414995 (E_RNA) where: Base-Base interactions energy: -279.851 where: short stacking energy: -112.234 Base-Backbone interact. energy: -1.540 local terms energy: -123.024338 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -26.473 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: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -412.698656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.698656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.324251 (E_RNA) where: Base-Base interactions energy: -290.686 where: short stacking energy: -125.463 Base-Backbone interact. energy: -0.201 local terms energy: -122.437328 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -371.718766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.718766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.343482 (E_RNA) where: Base-Base interactions energy: -253.566 where: short stacking energy: -104.739 Base-Backbone interact. energy: -0.153 local terms energy: -118.624928 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -378.578776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.578776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.983949 (E_RNA) where: Base-Base interactions energy: -255.355 where: short stacking energy: -101.636 Base-Backbone interact. energy: -2.456 local terms energy: -121.173176 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -536.485917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.485917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.366579 (E_RNA) where: Base-Base interactions energy: -364.740 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.382 local terms energy: -177.244046 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 5.881 (S_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: 136 Temperature: 0.950000 Total energy: -525.313133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.313133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.657407 (E_RNA) where: Base-Base interactions energy: -348.769 where: short stacking energy: -148.074 Base-Backbone interact. energy: -0.310 local terms energy: -176.578855 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -481.607255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.607255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.766550 (E_RNA) where: Base-Base interactions energy: -321.145 where: short stacking energy: -122.688 Base-Backbone interact. energy: -0.885 local terms energy: -159.736791 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -475.962589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.962589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.123482 (E_RNA) where: Base-Base interactions energy: -312.854 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.351 local terms energy: -162.918106 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -450.650323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.650323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.433083 (E_RNA) where: Base-Base interactions energy: -302.541 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.534 local terms energy: -148.358857 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -422.791746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.791746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.122653 (E_RNA) where: Base-Base interactions energy: -288.211 where: short stacking energy: -118.100 Base-Backbone interact. energy: 3.188 local terms energy: -138.099302 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -24.743 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: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -438.369124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.369124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.536211 (E_RNA) where: Base-Base interactions energy: -291.038 where: short stacking energy: -137.591 Base-Backbone interact. energy: 1.689 local terms energy: -149.187198 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -30.594 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: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -390.827688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.827688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.513163 (E_RNA) where: Base-Base interactions energy: -259.044 where: short stacking energy: -113.085 Base-Backbone interact. energy: 2.084 local terms energy: -134.553266 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -401.568648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.568648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.863926 (E_RNA) where: Base-Base interactions energy: -259.779 where: short stacking energy: -114.162 Base-Backbone interact. energy: -0.740 local terms energy: -141.345449 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -28.381 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: 136 Temperature: 1.350000 Total energy: -374.297173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.297173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.383917 (E_RNA) where: Base-Base interactions energy: -243.395 where: short stacking energy: -106.092 Base-Backbone interact. energy: -0.921 local terms energy: -131.068466 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 1.087 (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: 137 Temperature: 0.900000 Total energy: -538.920496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.920496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.193572 (E_RNA) where: Base-Base interactions energy: -363.433 where: short stacking energy: -154.697 Base-Backbone interact. energy: -1.164 local terms energy: -180.596736 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -539.759841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.759841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.282705 (E_RNA) where: Base-Base interactions energy: -367.001 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.880 local terms energy: -172.401345 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -500.038230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.038230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.200198 (E_RNA) where: Base-Base interactions energy: -331.188 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.784 local terms energy: -168.228121 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -39.808 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: 137 Temperature: 1.050000 Total energy: -471.617900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.617900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.006076 (E_RNA) where: Base-Base interactions energy: -303.324 where: short stacking energy: -134.642 Base-Backbone interact. energy: -0.702 local terms energy: -167.980791 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -40.350 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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -473.665874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.665874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.741958 (E_RNA) where: Base-Base interactions energy: -302.543 where: short stacking energy: -140.840 Base-Backbone interact. energy: -1.468 local terms energy: -169.731489 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -41.455 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: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -434.962504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.962504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.488160 (E_RNA) where: Base-Base interactions energy: -284.641 where: short stacking energy: -124.705 Base-Backbone interact. energy: -0.255 local terms energy: -150.592243 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -411.347549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.347549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.959403 (E_RNA) where: Base-Base interactions energy: -270.349 where: short stacking energy: -124.517 Base-Backbone interact. energy: 1.021 local terms energy: -142.631943 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -395.756515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.756515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.872737 (E_RNA) where: Base-Base interactions energy: -264.493 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.408 local terms energy: -130.972423 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -28.469 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: 137 Temperature: 1.300000 Total energy: -378.556165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.556165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.632137 (E_RNA) where: Base-Base interactions energy: -256.683 where: short stacking energy: -106.099 Base-Backbone interact. energy: -0.928 local terms energy: -122.021139 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 1.076 (S_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: 137 Temperature: 1.350000 Total energy: -401.193844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.193844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.676392 (E_RNA) where: Base-Base interactions energy: -260.435 where: short stacking energy: -113.532 Base-Backbone interact. energy: -0.482 local terms energy: -140.759535 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -552.953753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.953753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.174510 (E_RNA) where: Base-Base interactions energy: -376.656 where: short stacking energy: -157.418 Base-Backbone interact. energy: 0.974 local terms energy: -177.492728 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -46.109 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -520.119866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.119866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.737711 (E_RNA) where: Base-Base interactions energy: -359.691 where: short stacking energy: -152.130 Base-Backbone interact. energy: 0.572 local terms energy: -166.618903 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -496.781828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.781828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.914430 (E_RNA) where: Base-Base interactions energy: -346.807 where: short stacking energy: -137.235 Base-Backbone interact. energy: -0.178 local terms energy: -149.929672 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -32.524 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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -459.983625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.983625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.266809 (E_RNA) where: Base-Base interactions energy: -300.623 where: short stacking energy: -129.536 Base-Backbone interact. energy: -2.475 local terms energy: -157.168135 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -436.351397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.351397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.959521 (E_RNA) where: Base-Base interactions energy: -278.782 where: short stacking energy: -122.280 Base-Backbone interact. energy: 0.471 local terms energy: -158.648867 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -460.393104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.393104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.908630 (E_RNA) where: Base-Base interactions energy: -296.060 where: short stacking energy: -137.645 Base-Backbone interact. energy: -0.768 local terms energy: -164.080654 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -422.334480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.334480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.468188 (E_RNA) where: Base-Base interactions energy: -277.000 where: short stacking energy: -117.576 Base-Backbone interact. energy: -1.062 local terms energy: -144.405909 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -33.611 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: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -397.908231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.908231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.116219 (E_RNA) where: Base-Base interactions energy: -272.733 where: short stacking energy: -119.805 Base-Backbone interact. energy: -1.259 local terms energy: -124.124453 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -24.077 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: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -396.987675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.987675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.855206 (E_RNA) where: Base-Base interactions energy: -254.782 where: short stacking energy: -115.144 Base-Backbone interact. energy: 2.893 local terms energy: -145.965931 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -373.154544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.154544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.520276 (E_RNA) where: Base-Base interactions energy: -244.921 where: short stacking energy: -99.603 Base-Backbone interact. energy: -0.271 local terms energy: -128.328499 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -543.636196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.636196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.756927 (E_RNA) where: Base-Base interactions energy: -360.202 where: short stacking energy: -166.343 Base-Backbone interact. energy: -1.564 local terms energy: -181.991112 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -50.217 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: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -521.720403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.720403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.393258 (E_RNA) where: Base-Base interactions energy: -364.960 where: short stacking energy: -146.407 Base-Backbone interact. energy: -1.363 local terms energy: -161.069904 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 5.673 (S_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: 139 Temperature: 1.000000 Total energy: -496.848605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.848605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.417141 (E_RNA) where: Base-Base interactions energy: -338.890 where: short stacking energy: -131.609 Base-Backbone interact. energy: 0.262 local terms energy: -158.789658 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -449.200392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.200392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.492930 (E_RNA) where: Base-Base interactions energy: -306.605 where: short stacking energy: -142.568 Base-Backbone interact. energy: -0.271 local terms energy: -142.616004 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -23.027 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -437.966572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.966572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.177321 (E_RNA) where: Base-Base interactions energy: -309.624 where: short stacking energy: -135.145 Base-Backbone interact. energy: 1.202 local terms energy: -129.754936 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -406.896090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.896090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.191095 (E_RNA) where: Base-Base interactions energy: -259.671 where: short stacking energy: -96.065 Base-Backbone interact. energy: -0.414 local terms energy: -147.105764 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -435.814974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.814974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.253339 (E_RNA) where: Base-Base interactions energy: -301.866 where: short stacking energy: -136.908 Base-Backbone interact. energy: -0.380 local terms energy: -134.006956 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -415.135039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.135039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.695769 (E_RNA) where: Base-Base interactions energy: -276.322 where: short stacking energy: -123.704 Base-Backbone interact. energy: -0.621 local terms energy: -140.752905 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 2.561 (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: 139 Temperature: 1.300000 Total energy: -377.563593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.563593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.178626 (E_RNA) where: Base-Base interactions energy: -250.537 where: short stacking energy: -104.010 Base-Backbone interact. energy: -0.486 local terms energy: -127.155823 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -371.784618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.784618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.389288 (E_RNA) where: Base-Base interactions energy: -248.771 where: short stacking energy: -113.012 Base-Backbone interact. energy: 2.659 local terms energy: -127.277406 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -542.720797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.720797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.879501 (E_RNA) where: Base-Base interactions energy: -363.070 where: short stacking energy: -158.002 Base-Backbone interact. energy: -1.320 local terms energy: -178.489651 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -49.996 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -507.315855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.315855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.000553 (E_RNA) where: Base-Base interactions energy: -344.431 where: short stacking energy: -145.949 Base-Backbone interact. energy: 0.268 local terms energy: -168.837524 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 5.685 (S_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: -489.913557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.913557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.021843 (E_RNA) where: Base-Base interactions energy: -338.456 where: short stacking energy: -133.252 Base-Backbone interact. energy: -1.121 local terms energy: -150.445261 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -32.176 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -461.417337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.417337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.629446 (E_RNA) where: Base-Base interactions energy: -302.293 where: short stacking energy: -120.210 Base-Backbone interact. energy: -1.648 local terms energy: -157.688637 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -31.860 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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -426.415217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.415217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.970724 (E_RNA) where: Base-Base interactions energy: -280.219 where: short stacking energy: -121.897 Base-Backbone interact. energy: 2.014 local terms energy: -148.766306 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -424.840057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.840057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.435806 (E_RNA) where: Base-Base interactions energy: -273.783 where: short stacking energy: -109.582 Base-Backbone interact. energy: 0.498 local terms energy: -152.150712 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -420.594221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.594221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.107419 (E_RNA) where: Base-Base interactions energy: -285.670 where: short stacking energy: -125.874 Base-Backbone interact. energy: -1.016 local terms energy: -134.420702 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -415.080563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.080563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.354033 (E_RNA) where: Base-Base interactions energy: -263.948 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.435 local terms energy: -150.970467 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -378.160274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.160274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.246833 (E_RNA) where: Base-Base interactions energy: -264.105 where: short stacking energy: -106.150 Base-Backbone interact. energy: -1.380 local terms energy: -112.762195 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -19.191 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: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -388.849522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.849522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.132334 (E_RNA) where: Base-Base interactions energy: -256.521 where: short stacking energy: -111.867 Base-Backbone interact. energy: -1.404 local terms energy: -131.207207 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -24.543 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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -556.483747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.483747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.547490 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -174.092 Base-Backbone interact. energy: -1.533 local terms energy: -177.893815 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -48.083 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: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -518.195575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.195575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.287197 (E_RNA) where: Base-Base interactions energy: -355.670 where: short stacking energy: -145.352 Base-Backbone interact. energy: -1.537 local terms energy: -166.080109 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 5.092 (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: 141 Temperature: 1.000000 Total energy: -502.423754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.423754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.777111 (E_RNA) where: Base-Base interactions energy: -339.734 where: short stacking energy: -140.460 Base-Backbone interact. energy: -1.316 local terms energy: -161.727813 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -470.230820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.230820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.513750 (E_RNA) where: Base-Base interactions energy: -318.480 where: short stacking energy: -122.832 Base-Backbone interact. energy: -0.783 local terms energy: -151.250936 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -432.861418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.861418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.106982 (E_RNA) where: Base-Base interactions energy: -272.874 where: short stacking energy: -126.744 Base-Backbone interact. energy: -0.129 local terms energy: -160.104321 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -33.375 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: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -449.478749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.478749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.060636 (E_RNA) where: Base-Base interactions energy: -286.621 where: short stacking energy: -139.717 Base-Backbone interact. energy: -1.141 local terms energy: -162.298654 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -427.536734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.536734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.295949 (E_RNA) where: Base-Base interactions energy: -271.067 where: short stacking energy: -120.849 Base-Backbone interact. energy: -1.469 local terms energy: -155.760055 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -33.462 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: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -418.866227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.866227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.366592 (E_RNA) where: Base-Base interactions energy: -267.338 where: short stacking energy: -122.303 Base-Backbone interact. energy: -0.160 local terms energy: -151.868227 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -393.759431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.759431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.360737 (E_RNA) where: Base-Base interactions energy: -271.784 where: short stacking energy: -109.967 Base-Backbone interact. energy: -0.929 local terms energy: -121.647720 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -385.352729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.352729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.948532 (E_RNA) where: Base-Base interactions energy: -247.594 where: short stacking energy: -108.527 Base-Backbone interact. energy: 1.018 local terms energy: -139.372578 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -29.346 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: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -534.098049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.098049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.650546 (E_RNA) where: Base-Base interactions energy: -363.607 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.587 local terms energy: -176.456716 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 6.552 (S_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: 142 Temperature: 0.950000 Total energy: -545.067341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.067341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.177842 (E_RNA) where: Base-Base interactions energy: -366.912 where: short stacking energy: -162.176 Base-Backbone interact. energy: -2.511 local terms energy: -175.755359 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -47.592 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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -501.938799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.938799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.462744 (E_RNA) where: Base-Base interactions energy: -340.872 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.461 local terms energy: -161.129401 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -504.489601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.489601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.771455 (E_RNA) where: Base-Base interactions energy: -338.486 where: short stacking energy: -133.142 Base-Backbone interact. energy: 0.628 local terms energy: -166.913173 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -457.528268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.528268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.075678 (E_RNA) where: Base-Base interactions energy: -306.107 where: short stacking energy: -136.008 Base-Backbone interact. energy: -0.486 local terms energy: -151.482830 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -438.014974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.014974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.459685 (E_RNA) where: Base-Base interactions energy: -289.443 where: short stacking energy: -128.770 Base-Backbone interact. energy: 0.370 local terms energy: -149.386337 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -415.390521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.390521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.605451 (E_RNA) where: Base-Base interactions energy: -276.613 where: short stacking energy: -114.366 Base-Backbone interact. energy: -0.354 local terms energy: -138.639120 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -28.195 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -422.110961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.110961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.849710 (E_RNA) where: Base-Base interactions energy: -276.304 where: short stacking energy: -126.014 Base-Backbone interact. energy: 1.465 local terms energy: -148.011227 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -385.728522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.728522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.918322 (E_RNA) where: Base-Base interactions energy: -253.944 where: short stacking energy: -106.281 Base-Backbone interact. energy: -0.779 local terms energy: -132.195434 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -21.707 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -380.528924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.528924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.270088 (E_RNA) where: Base-Base interactions energy: -248.465 where: short stacking energy: -114.676 Base-Backbone interact. energy: 0.104 local terms energy: -133.908970 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -536.344681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.344681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.801669 (E_RNA) where: Base-Base interactions energy: -369.606 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.503 local terms energy: -171.692709 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -537.809857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.809857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.965923 (E_RNA) where: Base-Base interactions energy: -358.284 where: short stacking energy: -155.032 Base-Backbone interact. energy: 0.473 local terms energy: -180.155001 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -45.103 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -471.798506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.798506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.829362 (E_RNA) where: Base-Base interactions energy: -311.301 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.511 local terms energy: -160.016966 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -35.224 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -455.642853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.642853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.077095 (E_RNA) where: Base-Base interactions energy: -299.915 where: short stacking energy: -138.644 Base-Backbone interact. energy: 0.055 local terms energy: -156.217548 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -495.233377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.233377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.286912 (E_RNA) where: Base-Base interactions energy: -348.579 where: short stacking energy: -139.627 Base-Backbone interact. energy: -1.495 local terms energy: -145.212630 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -34.219 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: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -427.512735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.512735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.144584 (E_RNA) where: Base-Base interactions energy: -293.241 where: short stacking energy: -135.890 Base-Backbone interact. energy: -0.106 local terms energy: -134.797891 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -27.624 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -402.534333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.534333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.898596 (E_RNA) where: Base-Base interactions energy: -266.115 where: short stacking energy: -114.457 Base-Backbone interact. energy: -0.745 local terms energy: -136.038602 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -413.491433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.491433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.488535 (E_RNA) where: Base-Base interactions energy: -275.770 where: short stacking energy: -119.353 Base-Backbone interact. energy: 0.316 local terms energy: -139.034451 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -390.550499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.550499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.570935 (E_RNA) where: Base-Base interactions energy: -265.331 where: short stacking energy: -109.292 Base-Backbone interact. energy: 0.919 local terms energy: -126.159412 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -21.138 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: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -374.768386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.768386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.389613 (E_RNA) where: Base-Base interactions energy: -240.463 where: short stacking energy: -103.456 Base-Backbone interact. energy: 2.905 local terms energy: -137.831562 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -535.953213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.953213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.023801 (E_RNA) where: Base-Base interactions energy: -355.819 where: short stacking energy: -157.021 Base-Backbone interact. energy: -1.179 local terms energy: -179.026449 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -41.402 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -512.314478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.314478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.395348 (E_RNA) where: Base-Base interactions energy: -362.360 where: short stacking energy: -152.004 Base-Backbone interact. energy: -1.091 local terms energy: -154.944644 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 6.081 (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: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -477.624332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.624332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.919821 (E_RNA) where: Base-Base interactions energy: -313.654 where: short stacking energy: -141.840 Base-Backbone interact. energy: -0.543 local terms energy: -163.722337 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -37.358 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: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -464.490025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.490025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.849207 (E_RNA) where: Base-Base interactions energy: -315.686 where: short stacking energy: -148.710 Base-Backbone interact. energy: -0.104 local terms energy: -149.059048 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -36.618 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: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -462.474413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.474413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.142402 (E_RNA) where: Base-Base interactions energy: -308.327 where: short stacking energy: -118.111 Base-Backbone interact. energy: -0.633 local terms energy: -155.182873 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -427.447327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.447327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.790363 (E_RNA) where: Base-Base interactions energy: -279.496 where: short stacking energy: -122.171 Base-Backbone interact. energy: -0.478 local terms energy: -147.816904 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -430.415764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.415764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.743600 (E_RNA) where: Base-Base interactions energy: -281.527 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.918 local terms energy: -148.299243 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -32.082 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: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -409.752782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.752782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.503285 (E_RNA) where: Base-Base interactions energy: -274.460 where: short stacking energy: -121.073 Base-Backbone interact. energy: -0.100 local terms energy: -135.943535 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -400.510535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.510535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.101017 (E_RNA) where: Base-Base interactions energy: -264.699 where: short stacking energy: -118.505 Base-Backbone interact. energy: -0.273 local terms energy: -136.128574 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -377.473083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.473083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.218850 (E_RNA) where: Base-Base interactions energy: -241.091 where: short stacking energy: -110.529 Base-Backbone interact. energy: 1.342 local terms energy: -138.469674 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -548.188798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.188798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.588850 (E_RNA) where: Base-Base interactions energy: -374.359 where: short stacking energy: -156.073 Base-Backbone interact. energy: -2.492 local terms energy: -171.737282 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -522.655867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.655867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.053354 (E_RNA) where: Base-Base interactions energy: -354.613 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.549 local terms energy: -172.890628 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 5.397 (S_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: 145 Temperature: 1.000000 Total energy: -457.500479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.500479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.763729 (E_RNA) where: Base-Base interactions energy: -293.096 where: short stacking energy: -133.482 Base-Backbone interact. energy: -2.305 local terms energy: -163.362278 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -485.787177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.787177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.915701 (E_RNA) where: Base-Base interactions energy: -336.782 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.875 local terms energy: -148.258400 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -29.446 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -453.698985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.698985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.279631 (E_RNA) where: Base-Base interactions energy: -305.384 where: short stacking energy: -129.411 Base-Backbone interact. energy: 0.093 local terms energy: -148.989529 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -25.439 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -413.152137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.152137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.408899 (E_RNA) where: Base-Base interactions energy: -270.287 where: short stacking energy: -118.453 Base-Backbone interact. energy: -0.460 local terms energy: -142.662232 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -414.848560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.848560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.243337 (E_RNA) where: Base-Base interactions energy: -270.331 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.450 local terms energy: -144.462514 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -411.623706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.623706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.966428 (E_RNA) where: Base-Base interactions energy: -267.423 where: short stacking energy: -110.895 Base-Backbone interact. energy: -1.082 local terms energy: -143.460912 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -390.060305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.060305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.244227 (E_RNA) where: Base-Base interactions energy: -264.424 where: short stacking energy: -102.067 Base-Backbone interact. energy: 3.023 local terms energy: -128.843669 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -29.250 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -367.848915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.848915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.920406 (E_RNA) where: Base-Base interactions energy: -244.635 where: short stacking energy: -98.929 Base-Backbone interact. energy: -0.983 local terms energy: -123.302378 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -554.033959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.033959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.453046 (E_RNA) where: Base-Base interactions energy: -373.553 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.565 local terms energy: -180.334098 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -517.091767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.091767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.414929 (E_RNA) where: Base-Base interactions energy: -363.037 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.368 local terms energy: -160.010320 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -511.731044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.731044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.058764 (E_RNA) where: Base-Base interactions energy: -349.373 where: short stacking energy: -139.551 Base-Backbone interact. energy: -0.969 local terms energy: -161.716214 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -36.953 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: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -468.808293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.808293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.883878 (E_RNA) where: Base-Base interactions energy: -320.326 where: short stacking energy: -109.649 Base-Backbone interact. energy: -0.378 local terms energy: -148.179672 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -24.974 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: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -462.981996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.981996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.500788 (E_RNA) where: Base-Base interactions energy: -315.670 where: short stacking energy: -128.826 Base-Backbone interact. energy: -0.691 local terms energy: -147.139858 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -420.631829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.631829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.166394 (E_RNA) where: Base-Base interactions energy: -278.124 where: short stacking energy: -126.289 Base-Backbone interact. energy: -0.518 local terms energy: -142.524453 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -432.974623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.974623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.429390 (E_RNA) where: Base-Base interactions energy: -287.290 where: short stacking energy: -123.022 Base-Backbone interact. energy: 0.294 local terms energy: -146.434090 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -26.695 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -406.696866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.696866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.095107 (E_RNA) where: Base-Base interactions energy: -272.422 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.858 local terms energy: -133.815221 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -24.030 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -396.347479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.347479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.858690 (E_RNA) where: Base-Base interactions energy: -254.026 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.446 local terms energy: -142.385890 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -27.101 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: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -379.245910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.245910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.602899 (E_RNA) where: Base-Base interactions energy: -254.982 where: short stacking energy: -109.647 Base-Backbone interact. energy: -0.921 local terms energy: -123.699660 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -555.902443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.902443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.202666 (E_RNA) where: Base-Base interactions energy: -370.649 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.154 local terms energy: -185.399299 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -46.962 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: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -508.409066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.409066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.427145 (E_RNA) where: Base-Base interactions energy: -350.848 where: short stacking energy: -148.078 Base-Backbone interact. energy: -1.600 local terms energy: -162.978883 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 7.018 (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: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -499.021703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.021703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.130891 (E_RNA) where: Base-Base interactions energy: -341.035 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.708 local terms energy: -157.387707 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -34.598 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: 147 Temperature: 1.050000 Total energy: -482.249950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.249950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.336743 (E_RNA) where: Base-Base interactions energy: -336.156 where: short stacking energy: -122.020 Base-Backbone interact. energy: -1.004 local terms energy: -145.176975 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -28.559 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -437.539923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.539923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.894923 (E_RNA) where: Base-Base interactions energy: -300.980 where: short stacking energy: -113.681 Base-Backbone interact. energy: -0.281 local terms energy: -137.634178 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -441.295841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.295841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.540076 (E_RNA) where: Base-Base interactions energy: -288.510 where: short stacking energy: -122.433 Base-Backbone interact. energy: -0.885 local terms energy: -152.144995 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -31.450 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: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -405.678390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.678390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.267630 (E_RNA) where: Base-Base interactions energy: -272.924 where: short stacking energy: -127.926 Base-Backbone interact. energy: 0.876 local terms energy: -134.219743 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -407.495922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.495922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.730248 (E_RNA) where: Base-Base interactions energy: -259.455 where: short stacking energy: -111.549 Base-Backbone interact. energy: -0.299 local terms energy: -148.976507 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -396.908143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.908143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.146538 (E_RNA) where: Base-Base interactions energy: -270.136 where: short stacking energy: -109.590 Base-Backbone interact. energy: -0.966 local terms energy: -126.044293 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -22.778 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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -384.079266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.079266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.727723 (E_RNA) where: Base-Base interactions energy: -257.146 where: short stacking energy: -112.346 Base-Backbone interact. energy: -1.477 local terms energy: -126.104846 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -523.806463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.806463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.953973 (E_RNA) where: Base-Base interactions energy: -351.630 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.538 local terms energy: -171.785108 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -44.396 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: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -506.910106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.910106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.010487 (E_RNA) where: Base-Base interactions energy: -339.109 where: short stacking energy: -140.591 Base-Backbone interact. energy: -1.314 local terms energy: -173.588041 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 7.100 (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: 148 Temperature: 1.000000 Total energy: -488.834717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.834717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.020590 (E_RNA) where: Base-Base interactions energy: -334.574 where: short stacking energy: -127.992 Base-Backbone interact. energy: -1.345 local terms energy: -153.101386 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -26.897 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -470.841161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.841161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.159657 (E_RNA) where: Base-Base interactions energy: -323.521 where: short stacking energy: -119.135 Base-Backbone interact. energy: 0.155 local terms energy: -147.794136 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -33.078 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: 148 Temperature: 1.100000 Total energy: -445.661575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.661575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.814571 (E_RNA) where: Base-Base interactions energy: -290.192 where: short stacking energy: -133.909 Base-Backbone interact. energy: -0.353 local terms energy: -155.269670 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -31.359 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: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -428.781880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.781880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.230796 (E_RNA) where: Base-Base interactions energy: -293.665 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.786 local terms energy: -134.780482 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -418.154199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.154199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.436707 (E_RNA) where: Base-Base interactions energy: -276.739 where: short stacking energy: -126.858 Base-Backbone interact. energy: -0.092 local terms energy: -141.606140 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -31.150 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: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -394.826895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.826895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.058387 (E_RNA) where: Base-Base interactions energy: -265.376 where: short stacking energy: -109.238 Base-Backbone interact. energy: -0.235 local terms energy: -129.447370 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -24.321 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: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -384.674421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.674421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.975858 (E_RNA) where: Base-Base interactions energy: -260.988 where: short stacking energy: -107.881 Base-Backbone interact. energy: -0.665 local terms energy: -123.323090 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -28.092 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: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -390.152662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.152662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.678838 (E_RNA) where: Base-Base interactions energy: -257.950 where: short stacking energy: -108.143 Base-Backbone interact. energy: -0.684 local terms energy: -132.045266 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -543.514455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.514455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.588772 (E_RNA) where: Base-Base interactions energy: -368.828 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.432 local terms energy: -174.329029 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -43.471 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -503.315523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.315523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.716500 (E_RNA) where: Base-Base interactions energy: -338.819 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.204 local terms energy: -170.693235 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -500.717586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.717586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.112707 (E_RNA) where: Base-Base interactions energy: -329.580 where: short stacking energy: -143.795 Base-Backbone interact. energy: -1.341 local terms energy: -170.191467 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -39.223 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: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -487.363226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.363226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.691398 (E_RNA) where: Base-Base interactions energy: -327.940 where: short stacking energy: -137.579 Base-Backbone interact. energy: -0.516 local terms energy: -159.235764 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -458.681396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.681396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.860310 (E_RNA) where: Base-Base interactions energy: -302.426 where: short stacking energy: -126.122 Base-Backbone interact. energy: -0.325 local terms energy: -156.109641 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -33.768 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -417.165106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.165106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.437212 (E_RNA) where: Base-Base interactions energy: -282.182 where: short stacking energy: -111.375 Base-Backbone interact. energy: -1.039 local terms energy: -135.216701 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -406.853815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.853815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.051404 (E_RNA) where: Base-Base interactions energy: -270.778 where: short stacking energy: -123.921 Base-Backbone interact. energy: -0.609 local terms energy: -135.665162 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -23.923 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: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -384.542121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.542121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.666715 (E_RNA) where: Base-Base interactions energy: -266.882 where: short stacking energy: -112.145 Base-Backbone interact. energy: 2.229 local terms energy: -120.013527 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -27.328 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: 149 Temperature: 1.300000 Total energy: -399.149858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.149858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.421418 (E_RNA) where: Base-Base interactions energy: -271.618 where: short stacking energy: -123.814 Base-Backbone interact. energy: -0.260 local terms energy: -127.544018 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -378.642819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.642819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.314195 (E_RNA) where: Base-Base interactions energy: -256.960 where: short stacking energy: -99.725 Base-Backbone interact. energy: 2.296 local terms energy: -124.650937 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -536.306133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.306133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.456671 (E_RNA) where: Base-Base interactions energy: -364.356 where: short stacking energy: -157.129 Base-Backbone interact. energy: -1.160 local terms energy: -170.940289 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -47.396 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -519.590874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.590874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.437474 (E_RNA) where: Base-Base interactions energy: -352.179 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.558 local terms energy: -172.700395 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 5.847 (S_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: 150 Temperature: 1.000000 Total energy: -509.155407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.155407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.284419 (E_RNA) where: Base-Base interactions energy: -345.776 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.745 local terms energy: -162.763570 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -33.117 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: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -509.292565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.292565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.446126 (E_RNA) where: Base-Base interactions energy: -342.049 where: short stacking energy: -136.314 Base-Backbone interact. energy: -0.537 local terms energy: -166.860154 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -30.836 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -446.989761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.989761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.407415 (E_RNA) where: Base-Base interactions energy: -290.834 where: short stacking energy: -129.220 Base-Backbone interact. energy: 1.228 local terms energy: -157.801165 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -424.016942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.016942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.109019 (E_RNA) where: Base-Base interactions energy: -278.031 where: short stacking energy: -117.470 Base-Backbone interact. energy: -0.727 local terms energy: -145.351318 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -35.967 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: 150 Temperature: 1.200000 Total energy: -386.177684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.177684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.416755 (E_RNA) where: Base-Base interactions energy: -272.288 where: short stacking energy: -113.499 Base-Backbone interact. energy: -0.324 local terms energy: -113.804441 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -23.041 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -403.052706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.052706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.190718 (E_RNA) where: Base-Base interactions energy: -269.425 where: short stacking energy: -113.386 Base-Backbone interact. energy: -1.559 local terms energy: -132.206700 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -22.494 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: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -385.727849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.727849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.878174 (E_RNA) where: Base-Base interactions energy: -256.620 where: short stacking energy: -103.418 Base-Backbone interact. energy: 1.024 local terms energy: -130.282243 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -22.606 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: 150 Temperature: 1.350000 Total energy: -378.614855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.614855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.308426 (E_RNA) where: Base-Base interactions energy: -248.387 where: short stacking energy: -110.908 Base-Backbone interact. energy: -0.163 local terms energy: -130.757813 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -555.890257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.890257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550195 (E_RNA) where: Base-Base interactions energy: -370.265 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.354 local terms energy: -185.931540 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -510.752760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.752760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.504834 (E_RNA) where: Base-Base interactions energy: -340.750 where: short stacking energy: -145.593 Base-Backbone interact. energy: -1.279 local terms energy: -173.476280 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 4.752 (S_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: 151 Temperature: 1.000000 Total energy: -493.294032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.294032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.448450 (E_RNA) where: Base-Base interactions energy: -339.042 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.944 local terms energy: -153.462628 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -34.024 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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -454.121382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.121382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.360253 (E_RNA) where: Base-Base interactions energy: -284.339 where: short stacking energy: -118.996 Base-Backbone interact. energy: -1.694 local terms energy: -168.327914 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -36.599 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: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -477.460343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.460343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.985388 (E_RNA) where: Base-Base interactions energy: -322.948 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.892 local terms energy: -154.145722 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -403.424879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.424879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.693215 (E_RNA) where: Base-Base interactions energy: -278.681 where: short stacking energy: -118.761 Base-Backbone interact. energy: -0.831 local terms energy: -124.181071 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -18.957 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: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -413.228416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.228416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.604988 (E_RNA) where: Base-Base interactions energy: -279.268 where: short stacking energy: -117.879 Base-Backbone interact. energy: 0.155 local terms energy: -134.492175 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -384.640304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.640304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.830105 (E_RNA) where: Base-Base interactions energy: -250.637 where: short stacking energy: -96.967 Base-Backbone interact. energy: -1.110 local terms energy: -133.082636 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -23.624 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: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -393.236519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.236519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.657453 (E_RNA) where: Base-Base interactions energy: -259.320 where: short stacking energy: -107.318 Base-Backbone interact. energy: -0.462 local terms energy: -133.875818 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -379.352873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.352873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.987101 (E_RNA) where: Base-Base interactions energy: -252.102 where: short stacking energy: -98.980 Base-Backbone interact. energy: -0.435 local terms energy: -127.449571 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -567.506774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.506774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.796561 (E_RNA) where: Base-Base interactions energy: -389.974 where: short stacking energy: -166.331 Base-Backbone interact. energy: 0.419 local terms energy: -178.241845 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.358 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -505.099961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.099961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.000690 (E_RNA) where: Base-Base interactions energy: -341.735 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.663 local terms energy: -167.603090 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -479.762503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.762503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.176382 (E_RNA) where: Base-Base interactions energy: -315.537 where: short stacking energy: -151.483 Base-Backbone interact. energy: -1.369 local terms energy: -163.270400 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -488.378473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.378473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.843406 (E_RNA) where: Base-Base interactions energy: -320.812 where: short stacking energy: -131.292 Base-Backbone interact. energy: -0.691 local terms energy: -167.340225 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -36.984 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: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -469.773628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.773628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.467149 (E_RNA) where: Base-Base interactions energy: -313.579 where: short stacking energy: -117.919 Base-Backbone interact. energy: -0.187 local terms energy: -156.701112 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -415.594267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.594267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.982281 (E_RNA) where: Base-Base interactions energy: -280.621 where: short stacking energy: -125.014 Base-Backbone interact. energy: -1.077 local terms energy: -134.283776 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -31.692 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: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -427.902942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.902942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.578258 (E_RNA) where: Base-Base interactions energy: -272.106 where: short stacking energy: -122.154 Base-Backbone interact. energy: -0.157 local terms energy: -156.315395 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -412.510501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.510501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.844098 (E_RNA) where: Base-Base interactions energy: -275.590 where: short stacking energy: -116.032 Base-Backbone interact. energy: -1.038 local terms energy: -136.216153 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -27.828 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: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -405.627859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.627859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.125571 (E_RNA) where: Base-Base interactions energy: -274.124 where: short stacking energy: -111.339 Base-Backbone interact. energy: -1.224 local terms energy: -130.777253 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -382.569556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.569556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.287250 (E_RNA) where: Base-Base interactions energy: -246.293 where: short stacking energy: -102.162 Base-Backbone interact. energy: 2.418 local terms energy: -139.412334 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -26.268 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -548.620571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.945125 (E_RNA) where: Base-Base interactions energy: -374.334 where: short stacking energy: -172.554 Base-Backbone interact. energy: 0.318 local terms energy: -174.929658 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -505.261995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.261995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.916879 (E_RNA) where: Base-Base interactions energy: -342.763 where: short stacking energy: -152.358 Base-Backbone interact. energy: 0.746 local terms energy: -168.899477 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -469.645809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.645809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.070249 (E_RNA) where: Base-Base interactions energy: -323.741 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.864 local terms energy: -145.465494 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -469.453783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.453783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.669988 (E_RNA) where: Base-Base interactions energy: -313.563 where: short stacking energy: -115.769 Base-Backbone interact. energy: 1.926 local terms energy: -158.033553 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -474.625442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.625442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.996511 (E_RNA) where: Base-Base interactions energy: -333.477 where: short stacking energy: -130.215 Base-Backbone interact. energy: -0.155 local terms energy: -141.364785 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -35.285 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: 153 Temperature: 1.150000 Total energy: -449.604279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.604279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.999937 (E_RNA) where: Base-Base interactions energy: -305.776 where: short stacking energy: -124.009 Base-Backbone interact. energy: -0.269 local terms energy: -144.954501 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 1.396 (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: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -398.720190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.720190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.784011 (E_RNA) where: Base-Base interactions energy: -269.291 where: short stacking energy: -119.498 Base-Backbone interact. energy: 0.235 local terms energy: -129.728246 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -26.865 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: 153 Temperature: 1.250000 Total energy: -419.502531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.502531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.089410 (E_RNA) where: Base-Base interactions energy: -279.956 where: short stacking energy: -115.914 Base-Backbone interact. energy: -1.411 local terms energy: -138.722660 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -405.746570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.746570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.861733 (E_RNA) where: Base-Base interactions energy: -280.348 where: short stacking energy: -110.789 Base-Backbone interact. energy: -0.087 local terms energy: -126.427183 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -370.640001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.640001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.819087 (E_RNA) where: Base-Base interactions energy: -248.722 where: short stacking energy: -102.215 Base-Backbone interact. energy: -0.495 local terms energy: -121.602450 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -21.708 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -548.728733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.728733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.491050 (E_RNA) where: Base-Base interactions energy: -364.382 where: short stacking energy: -148.611 Base-Backbone interact. energy: -1.398 local terms energy: -183.711015 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -513.772312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.772312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.885154 (E_RNA) where: Base-Base interactions energy: -351.988 where: short stacking energy: -150.050 Base-Backbone interact. energy: 0.707 local terms energy: -169.604275 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -479.891127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.891127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.297014 (E_RNA) where: Base-Base interactions energy: -320.808 where: short stacking energy: -135.152 Base-Backbone interact. energy: -0.176 local terms energy: -159.313819 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -34.731 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: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -458.023431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.023431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.395600 (E_RNA) where: Base-Base interactions energy: -303.093 where: short stacking energy: -124.931 Base-Backbone interact. energy: -1.314 local terms energy: -153.988313 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -35.597 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: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -463.796900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.796900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.253092 (E_RNA) where: Base-Base interactions energy: -319.299 where: short stacking energy: -127.404 Base-Backbone interact. energy: -0.307 local terms energy: -144.646862 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -28.833 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: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -449.785651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.785651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.039906 (E_RNA) where: Base-Base interactions energy: -309.255 where: short stacking energy: -116.572 Base-Backbone interact. energy: -0.710 local terms energy: -140.075098 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -28.086 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: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -401.904856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.904856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.240447 (E_RNA) where: Base-Base interactions energy: -263.816 where: short stacking energy: -114.318 Base-Backbone interact. energy: 0.011 local terms energy: -138.435084 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -404.411292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.411292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.741224 (E_RNA) where: Base-Base interactions energy: -255.433 where: short stacking energy: -118.788 Base-Backbone interact. energy: -1.610 local terms energy: -148.697595 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -390.303265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.303265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.294575 (E_RNA) where: Base-Base interactions energy: -261.915 where: short stacking energy: -110.527 Base-Backbone interact. energy: -1.823 local terms energy: -127.556672 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.991 (S_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: 154 Temperature: 1.350000 Total energy: -384.374831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.374831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.246486 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -100.721 Base-Backbone interact. energy: 0.739 local terms energy: -130.367014 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -539.240901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.240901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.567609 (E_RNA) where: Base-Base interactions energy: -359.202 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.830 local terms energy: -179.535504 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -44.341 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -500.386134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.386134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.687923 (E_RNA) where: Base-Base interactions energy: -344.752 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.600 local terms energy: -155.335655 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -521.362829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.362829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.752734 (E_RNA) where: Base-Base interactions energy: -352.516 where: short stacking energy: -148.877 Base-Backbone interact. energy: -1.753 local terms energy: -172.483648 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 5.390 (S_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: -478.062591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.062591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.214854 (E_RNA) where: Base-Base interactions energy: -314.502 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.932 local terms energy: -162.780868 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -31.107 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: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -433.957118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.957118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.267844 (E_RNA) where: Base-Base interactions energy: -287.057 where: short stacking energy: -131.437 Base-Backbone interact. energy: -0.520 local terms energy: -146.689956 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -29.347 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: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -455.435485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.435485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.548161 (E_RNA) where: Base-Base interactions energy: -313.956 where: short stacking energy: -128.821 Base-Backbone interact. energy: -0.294 local terms energy: -141.297495 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -29.115 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: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -417.651667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.651667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.857153 (E_RNA) where: Base-Base interactions energy: -264.534 where: short stacking energy: -120.117 Base-Backbone interact. energy: -0.055 local terms energy: -153.268319 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -422.845241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.845241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.534777 (E_RNA) where: Base-Base interactions energy: -281.959 where: short stacking energy: -126.264 Base-Backbone interact. energy: -0.744 local terms energy: -140.831970 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -376.970131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.970131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.437766 (E_RNA) where: Base-Base interactions energy: -250.915 where: short stacking energy: -90.475 Base-Backbone interact. energy: 2.614 local terms energy: -129.137068 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -377.868378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.868378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.730107 (E_RNA) where: Base-Base interactions energy: -243.926 where: short stacking energy: -99.799 Base-Backbone interact. energy: -0.257 local terms energy: -134.547149 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -541.922319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.922319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.416619 (E_RNA) where: Base-Base interactions energy: -363.679 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.428 local terms energy: -178.309785 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -45.144 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: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -495.471684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.471684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.587815 (E_RNA) where: Base-Base interactions energy: -341.311 where: short stacking energy: -139.846 Base-Backbone interact. energy: 0.814 local terms energy: -155.090958 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -28.540 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -494.003834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.003834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.137201 (E_RNA) where: Base-Base interactions energy: -336.079 where: short stacking energy: -135.176 Base-Backbone interact. energy: -0.198 local terms energy: -157.860247 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -35.459 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: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -489.399900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.399900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.530490 (E_RNA) where: Base-Base interactions energy: -333.092 where: short stacking energy: -139.303 Base-Backbone interact. energy: 1.407 local terms energy: -162.845418 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 5.131 (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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -467.898748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.898748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.106493 (E_RNA) where: Base-Base interactions energy: -317.239 where: short stacking energy: -129.081 Base-Backbone interact. energy: -0.571 local terms energy: -150.296618 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -28.765 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: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -417.825609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.825609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.081030 (E_RNA) where: Base-Base interactions energy: -273.441 where: short stacking energy: -115.779 Base-Backbone interact. energy: -0.295 local terms energy: -144.345392 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -414.061531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.061531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.250309 (E_RNA) where: Base-Base interactions energy: -271.602 where: short stacking energy: -112.742 Base-Backbone interact. energy: -1.090 local terms energy: -141.557851 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -403.298629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.298629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.575115 (E_RNA) where: Base-Base interactions energy: -254.394 where: short stacking energy: -109.541 Base-Backbone interact. energy: 0.640 local terms energy: -149.820187 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -30.120 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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -389.770511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.770511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.886179 (E_RNA) where: Base-Base interactions energy: -257.601 where: short stacking energy: -108.785 Base-Backbone interact. energy: -0.150 local terms energy: -132.134645 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -28.377 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -383.132831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.132831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.190764 (E_RNA) where: Base-Base interactions energy: -257.686 where: short stacking energy: -101.656 Base-Backbone interact. energy: 3.187 local terms energy: -128.691943 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -28.321 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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -559.337373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.337373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.585269 (E_RNA) where: Base-Base interactions energy: -381.652 where: short stacking energy: -165.689 Base-Backbone interact. energy: 3.240 local terms energy: -181.173438 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -47.137 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: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -513.320004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.320004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.608542 (E_RNA) where: Base-Base interactions energy: -343.960 where: short stacking energy: -144.344 Base-Backbone interact. energy: -0.103 local terms energy: -169.545116 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -41.029 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -488.032733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.032733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.267908 (E_RNA) where: Base-Base interactions energy: -330.022 where: short stacking energy: -134.030 Base-Backbone interact. energy: 0.070 local terms energy: -158.316144 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -495.182947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.182947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.514426 (E_RNA) where: Base-Base interactions energy: -334.858 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.181 local terms energy: -166.475323 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 6.331 (S_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: 157 Temperature: 1.100000 Total energy: -469.256457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.256457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.454825 (E_RNA) where: Base-Base interactions energy: -311.393 where: short stacking energy: -132.681 Base-Backbone interact. energy: -0.838 local terms energy: -157.224181 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -430.780709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.780709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.152144 (E_RNA) where: Base-Base interactions energy: -283.499 where: short stacking energy: -119.748 Base-Backbone interact. energy: -1.130 local terms energy: -146.523408 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -437.392753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.392753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.586848 (E_RNA) where: Base-Base interactions energy: -297.984 where: short stacking energy: -140.411 Base-Backbone interact. energy: -0.317 local terms energy: -139.285452 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -28.141 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: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -401.471172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.471172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.592268 (E_RNA) where: Base-Base interactions energy: -256.764 where: short stacking energy: -107.102 Base-Backbone interact. energy: 0.248 local terms energy: -145.076605 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -26.475 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: 157 Temperature: 1.300000 Total energy: -403.042239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.042239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.364454 (E_RNA) where: Base-Base interactions energy: -279.530 where: short stacking energy: -126.043 Base-Backbone interact. energy: -0.304 local terms energy: -123.530653 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -401.829985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.829985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.861525 (E_RNA) where: Base-Base interactions energy: -257.680 where: short stacking energy: -120.302 Base-Backbone interact. energy: 1.153 local terms energy: -151.334179 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 6.032 (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: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -540.196671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.196671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.413146 (E_RNA) where: Base-Base interactions energy: -359.609 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.863 local terms energy: -179.941529 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -41.296 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: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -512.628549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.628549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.916341 (E_RNA) where: Base-Base interactions energy: -355.999 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.668 local terms energy: -156.249136 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -485.039815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.039815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.590522 (E_RNA) where: Base-Base interactions energy: -336.286 where: short stacking energy: -137.891 Base-Backbone interact. energy: -1.277 local terms energy: -156.027262 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 8.551 (S_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: 158 Temperature: 1.050000 Total energy: -495.457889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.457889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.965069 (E_RNA) where: Base-Base interactions energy: -337.683 where: short stacking energy: -120.465 Base-Backbone interact. energy: -2.047 local terms energy: -156.234867 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -32.481 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: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -450.000309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.000309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.195870 (E_RNA) where: Base-Base interactions energy: -297.001 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.168 local terms energy: -153.026761 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -443.673148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.673148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.406003 (E_RNA) where: Base-Base interactions energy: -311.112 where: short stacking energy: -113.805 Base-Backbone interact. energy: -0.495 local terms energy: -132.798573 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -433.674531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.674531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.914366 (E_RNA) where: Base-Base interactions energy: -280.293 where: short stacking energy: -120.880 Base-Backbone interact. energy: -0.894 local terms energy: -152.727548 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -28.806 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -397.504286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.504286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.045853 (E_RNA) where: Base-Base interactions energy: -266.474 where: short stacking energy: -116.722 Base-Backbone interact. energy: -0.383 local terms energy: -131.189072 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -405.232022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.232022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.727279 (E_RNA) where: Base-Base interactions energy: -271.736 where: short stacking energy: -128.922 Base-Backbone interact. energy: -1.604 local terms energy: -136.387874 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 4.495 (S_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: 158 Temperature: 1.350000 Total energy: -391.230566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.230566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.657362 (E_RNA) where: Base-Base interactions energy: -250.073 where: short stacking energy: -103.250 Base-Backbone interact. energy: -0.439 local terms energy: -141.145253 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -27.003 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: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -562.589856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.946077 (E_RNA) where: Base-Base interactions energy: -368.348 where: short stacking energy: -164.425 Base-Backbone interact. energy: -1.239 local terms energy: -193.359774 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -501.896203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.896203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.926170 (E_RNA) where: Base-Base interactions energy: -327.449 where: short stacking energy: -139.013 Base-Backbone interact. energy: -0.959 local terms energy: -173.517931 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -37.328 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -516.652549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.652549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.425376 (E_RNA) where: Base-Base interactions energy: -351.791 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.293 local terms energy: -167.341168 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -500.159018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.159018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.693151 (E_RNA) where: Base-Base interactions energy: -341.197 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.894 local terms energy: -158.602491 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -39.341 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: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -446.127868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.127868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.251890 (E_RNA) where: Base-Base interactions energy: -290.388 where: short stacking energy: -122.583 Base-Backbone interact. energy: -0.759 local terms energy: -155.104391 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -27.988 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -428.343044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.343044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.395473 (E_RNA) where: Base-Base interactions energy: -284.635 where: short stacking energy: -113.736 Base-Backbone interact. energy: -1.285 local terms energy: -143.476158 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -425.976030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.976030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.178009 (E_RNA) where: Base-Base interactions energy: -273.813 where: short stacking energy: -112.122 Base-Backbone interact. energy: -0.575 local terms energy: -151.790023 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -27.369 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: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -413.355204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.355204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.691755 (E_RNA) where: Base-Base interactions energy: -283.666 where: short stacking energy: -133.245 Base-Backbone interact. energy: -1.172 local terms energy: -137.853304 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 9.337 (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: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -380.549057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.549057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.385744 (E_RNA) where: Base-Base interactions energy: -237.889 where: short stacking energy: -93.932 Base-Backbone interact. energy: -0.740 local terms energy: -142.756571 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -388.094598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.094598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.262961 (E_RNA) where: Base-Base interactions energy: -254.277 where: short stacking energy: -104.461 Base-Backbone interact. energy: -1.935 local terms energy: -132.050805 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -20.953 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: 160 Temperature: 0.900000 Total energy: -563.016492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.337453 (E_RNA) where: Base-Base interactions energy: -389.425 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.350 local terms energy: -173.563133 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -45.256 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -501.654010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.654010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.777581 (E_RNA) where: Base-Base interactions energy: -339.312 where: short stacking energy: -146.368 Base-Backbone interact. energy: -1.497 local terms energy: -160.969144 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -31.890 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -492.773238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.773238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.326769 (E_RNA) where: Base-Base interactions energy: -329.096 where: short stacking energy: -136.441 Base-Backbone interact. energy: -0.718 local terms energy: -163.512843 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -491.845965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.845965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.560637 (E_RNA) where: Base-Base interactions energy: -333.628 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.913 local terms energy: -164.019539 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -464.103644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.103644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.457277 (E_RNA) where: Base-Base interactions energy: -311.342 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.990 local terms energy: -152.125001 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -440.788148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.788148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.948413 (E_RNA) where: Base-Base interactions energy: -299.045 where: short stacking energy: -128.087 Base-Backbone interact. energy: -0.075 local terms energy: -141.829311 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -26.550 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -409.292714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.292714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.612562 (E_RNA) where: Base-Base interactions energy: -270.069 where: short stacking energy: -125.315 Base-Backbone interact. energy: -0.328 local terms energy: -139.215571 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -31.236 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: 160 Temperature: 1.250000 Total energy: -416.695027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.695027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.486636 (E_RNA) where: Base-Base interactions energy: -274.336 where: short stacking energy: -124.741 Base-Backbone interact. energy: -0.143 local terms energy: -148.007348 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 5.792 (S_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: 160 Temperature: 1.300000 Total energy: -380.068573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.068573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.159650 (E_RNA) where: Base-Base interactions energy: -243.519 where: short stacking energy: -99.144 Base-Backbone interact. energy: 0.599 local terms energy: -137.239730 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -16.456 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: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -375.134743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.134743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.896868 (E_RNA) where: Base-Base interactions energy: -238.684 where: short stacking energy: -103.750 Base-Backbone interact. energy: -0.931 local terms energy: -136.282425 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -547.420946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.420946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.707201 (E_RNA) where: Base-Base interactions energy: -378.745 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.019 local terms energy: -168.943059 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -35.213 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: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -512.294235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.294235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.515558 (E_RNA) where: Base-Base interactions energy: -353.540 where: short stacking energy: -135.317 Base-Backbone interact. energy: -0.280 local terms energy: -158.695477 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -505.652624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.652624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.876893 (E_RNA) where: Base-Base interactions energy: -336.662 where: short stacking energy: -133.025 Base-Backbone interact. energy: -0.655 local terms energy: -168.559081 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -37.034 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: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -494.812187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.812187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.176567 (E_RNA) where: Base-Base interactions energy: -341.900 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.828 local terms energy: -158.448791 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -449.976305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.976305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.107020 (E_RNA) where: Base-Base interactions energy: -301.541 where: short stacking energy: -132.666 Base-Backbone interact. energy: -0.557 local terms energy: -148.008644 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -432.736444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.736444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.925061 (E_RNA) where: Base-Base interactions energy: -285.931 where: short stacking energy: -124.188 Base-Backbone interact. energy: -1.177 local terms energy: -145.816453 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -30.353 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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -422.176432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.176432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.786554 (E_RNA) where: Base-Base interactions energy: -277.152 where: short stacking energy: -114.245 Base-Backbone interact. energy: 1.498 local terms energy: -147.132209 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -426.275048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.275048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.315384 (E_RNA) where: Base-Base interactions energy: -288.755 where: short stacking energy: -123.113 Base-Backbone interact. energy: -2.551 local terms energy: -142.009276 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 7.040 (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: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -366.707312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.707312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.904035 (E_RNA) where: Base-Base interactions energy: -250.096 where: short stacking energy: -102.822 Base-Backbone interact. energy: 3.340 local terms energy: -120.147928 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -16.703 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: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -362.365881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.365881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.845961 (E_RNA) where: Base-Base interactions energy: -237.863 where: short stacking energy: -97.240 Base-Backbone interact. energy: -0.212 local terms energy: -124.771559 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -18.692 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: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -541.558883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.558883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.636947 (E_RNA) where: Base-Base interactions energy: -367.649 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.582 local terms energy: -173.406225 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -42.104 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: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -516.376978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.376978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.475276 (E_RNA) where: Base-Base interactions energy: -344.357 where: short stacking energy: -147.090 Base-Backbone interact. energy: -1.434 local terms energy: -170.684416 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -37.202 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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -490.352763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.352763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.413822 (E_RNA) where: Base-Base interactions energy: -337.985 where: short stacking energy: -129.139 Base-Backbone interact. energy: -0.209 local terms energy: -152.220197 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -29.492 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: 162 Temperature: 1.050000 Total energy: -491.398321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.398321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.991502 (E_RNA) where: Base-Base interactions energy: -339.021 where: short stacking energy: -138.398 Base-Backbone interact. energy: -1.009 local terms energy: -156.961197 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -433.580080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.580080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.150553 (E_RNA) where: Base-Base interactions energy: -299.854 where: short stacking energy: -113.432 Base-Backbone interact. energy: -1.188 local terms energy: -133.108069 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -427.838291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.838291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.069417 (E_RNA) where: Base-Base interactions energy: -289.041 where: short stacking energy: -128.335 Base-Backbone interact. energy: -0.749 local terms energy: -138.278780 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -37.752 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: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -426.688100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.688100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.664292 (E_RNA) where: Base-Base interactions energy: -293.733 where: short stacking energy: -133.615 Base-Backbone interact. energy: -1.074 local terms energy: -136.856782 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 4.976 (S_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: 162 Temperature: 1.250000 Total energy: -396.148595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.148595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.554282 (E_RNA) where: Base-Base interactions energy: -263.978 where: short stacking energy: -116.236 Base-Backbone interact. energy: -0.257 local terms energy: -132.319125 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -381.158899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.158899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.331503 (E_RNA) where: Base-Base interactions energy: -259.944 where: short stacking energy: -97.670 Base-Backbone interact. energy: 2.614 local terms energy: -124.000741 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -23.037 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: 162 Temperature: 1.350000 Total energy: -379.238976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.238976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.341539 (E_RNA) where: Base-Base interactions energy: -244.783 where: short stacking energy: -102.269 Base-Backbone interact. energy: -0.391 local terms energy: -135.167751 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -541.929617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.929617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.256138 (E_RNA) where: Base-Base interactions energy: -361.556 where: short stacking energy: -158.866 Base-Backbone interact. energy: -1.618 local terms energy: -179.082756 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -44.529 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: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -505.320205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.320205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.384364 (E_RNA) where: Base-Base interactions energy: -342.644 where: short stacking energy: -143.755 Base-Backbone interact. energy: -0.276 local terms energy: -162.464564 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -37.809 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: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -492.162316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.162316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.488590 (E_RNA) where: Base-Base interactions energy: -333.076 where: short stacking energy: -140.868 Base-Backbone interact. energy: -0.273 local terms energy: -159.139249 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -502.853269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.853269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.341140 (E_RNA) where: Base-Base interactions energy: -343.070 where: short stacking energy: -134.717 Base-Backbone interact. energy: -2.502 local terms energy: -162.769555 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -430.851223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.851223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.320677 (E_RNA) where: Base-Base interactions energy: -277.265 where: short stacking energy: -116.821 Base-Backbone interact. energy: -1.187 local terms energy: -152.869302 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -30.425 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: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -432.835322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.835322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.114002 (E_RNA) where: Base-Base interactions energy: -281.581 where: short stacking energy: -124.302 Base-Backbone interact. energy: 1.877 local terms energy: -159.409580 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 6.279 (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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -414.946443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.946443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.569734 (E_RNA) where: Base-Base interactions energy: -280.932 where: short stacking energy: -110.348 Base-Backbone interact. energy: 1.801 local terms energy: -136.438185 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -400.671701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.671701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.728160 (E_RNA) where: Base-Base interactions energy: -262.786 where: short stacking energy: -106.337 Base-Backbone interact. energy: -0.281 local terms energy: -137.661549 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -31.444 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: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -381.610408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.610408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.089930 (E_RNA) where: Base-Base interactions energy: -249.268 where: short stacking energy: -107.669 Base-Backbone interact. energy: 2.067 local terms energy: -134.888132 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -370.879923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.879923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.483161 (E_RNA) where: Base-Base interactions energy: -246.985 where: short stacking energy: -98.349 Base-Backbone interact. energy: -1.098 local terms energy: -125.400413 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 2.603 (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: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -548.663607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.663607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.793590 (E_RNA) where: Base-Base interactions energy: -362.123 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.539 local terms energy: -186.131721 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -44.098 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: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -508.675126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.675126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.797408 (E_RNA) where: Base-Base interactions energy: -357.229 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.231 local terms energy: -151.338082 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -35.288 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: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -510.830237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.830237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.782174 (E_RNA) where: Base-Base interactions energy: -351.444 where: short stacking energy: -144.348 Base-Backbone interact. energy: 0.363 local terms energy: -165.701505 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 5.952 (S_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: 164 Temperature: 1.050000 Total energy: -471.833473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.833473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.303453 (E_RNA) where: Base-Base interactions energy: -323.794 where: short stacking energy: -136.712 Base-Backbone interact. energy: -1.202 local terms energy: -147.306839 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -26.144 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: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -479.732132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.732132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.003303 (E_RNA) where: Base-Base interactions energy: -311.283 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.598 local terms energy: -173.122675 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 5.271 (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: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -440.960023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.960023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.285734 (E_RNA) where: Base-Base interactions energy: -289.947 where: short stacking energy: -114.011 Base-Backbone interact. energy: -1.811 local terms energy: -149.528113 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -31.189 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: 164 Temperature: 1.200000 Total energy: -408.365236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.365236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.569443 (E_RNA) where: Base-Base interactions energy: -261.402 where: short stacking energy: -107.487 Base-Backbone interact. energy: -0.674 local terms energy: -146.492894 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -21.751 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -398.614018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.614018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.150351 (E_RNA) where: Base-Base interactions energy: -271.570 where: short stacking energy: -117.008 Base-Backbone interact. energy: 0.034 local terms energy: -127.614625 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -385.234769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.234769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.620939 (E_RNA) where: Base-Base interactions energy: -262.203 where: short stacking energy: -100.022 Base-Backbone interact. energy: -1.246 local terms energy: -122.172187 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -364.297049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.297049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.614149 (E_RNA) where: Base-Base interactions energy: -241.871 where: short stacking energy: -93.051 Base-Backbone interact. energy: -0.469 local terms energy: -122.273948 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -20.862 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -549.887311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.887311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.060801 (E_RNA) where: Base-Base interactions energy: -368.208 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.117 local terms energy: -181.735674 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -40.198 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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -499.560134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.560134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.650819 (E_RNA) where: Base-Base interactions energy: -342.758 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.576 local terms energy: -156.316646 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -36.758 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: 165 Temperature: 1.000000 Total energy: -502.630502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.630502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.987626 (E_RNA) where: Base-Base interactions energy: -354.129 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.239 local terms energy: -154.620208 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -477.190393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.190393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.628674 (E_RNA) where: Base-Base interactions energy: -320.435 where: short stacking energy: -122.774 Base-Backbone interact. energy: -1.143 local terms energy: -156.050845 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -30.813 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: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -455.832576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.832576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.132399 (E_RNA) where: Base-Base interactions energy: -296.371 where: short stacking energy: -145.769 Base-Backbone interact. energy: -0.718 local terms energy: -163.043226 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -425.381223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.381223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.721655 (E_RNA) where: Base-Base interactions energy: -283.843 where: short stacking energy: -130.020 Base-Backbone interact. energy: -1.150 local terms energy: -140.728547 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -408.775191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.775191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.164653 (E_RNA) where: Base-Base interactions energy: -271.200 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.221 local terms energy: -137.743049 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -415.231084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.231084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.543426 (E_RNA) where: Base-Base interactions energy: -268.483 where: short stacking energy: -108.532 Base-Backbone interact. energy: -0.959 local terms energy: -146.101016 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -26.924 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: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -393.411044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.411044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.816236 (E_RNA) where: Base-Base interactions energy: -267.135 where: short stacking energy: -107.869 Base-Backbone interact. energy: -0.941 local terms energy: -125.740726 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -364.748715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.748715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.933954 (E_RNA) where: Base-Base interactions energy: -251.725 where: short stacking energy: -104.912 Base-Backbone interact. energy: -0.122 local terms energy: -113.087145 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -20.908 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: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -531.365552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.365552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.479205 (E_RNA) where: Base-Base interactions energy: -346.915 where: short stacking energy: -147.684 Base-Backbone interact. energy: -2.149 local terms energy: -182.415154 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -39.524 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -504.672140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.672140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.202297 (E_RNA) where: Base-Base interactions energy: -333.849 where: short stacking energy: -142.658 Base-Backbone interact. energy: -0.349 local terms energy: -171.004514 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -498.701362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.701362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.304224 (E_RNA) where: Base-Base interactions energy: -348.891 where: short stacking energy: -145.544 Base-Backbone interact. energy: -0.452 local terms energy: -154.961033 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -482.238537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.238537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.501044 (E_RNA) where: Base-Base interactions energy: -342.163 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.177 local terms energy: -140.161672 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -21.902 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -465.314934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.314934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.382992 (E_RNA) where: Base-Base interactions energy: -309.158 where: short stacking energy: -132.987 Base-Backbone interact. energy: -1.777 local terms energy: -154.448649 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -36.105 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: 166 Temperature: 1.150000 Total energy: -444.322488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.322488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.490647 (E_RNA) where: Base-Base interactions energy: -293.826 where: short stacking energy: -137.930 Base-Backbone interact. energy: 1.348 local terms energy: -159.012924 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 7.168 (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: 166 Temperature: 1.200000 Total energy: -415.417812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.417812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.670060 (E_RNA) where: Base-Base interactions energy: -270.441 where: short stacking energy: -113.750 Base-Backbone interact. energy: 0.546 local terms energy: -145.774728 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -29.442 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: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -413.260490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.260490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.564332 (E_RNA) where: Base-Base interactions energy: -280.561 where: short stacking energy: -125.163 Base-Backbone interact. energy: -0.681 local terms energy: -132.322002 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -34.269 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -391.695581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.695581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.229204 (E_RNA) where: Base-Base interactions energy: -264.252 where: short stacking energy: -107.691 Base-Backbone interact. energy: -0.759 local terms energy: -127.217787 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -19.626 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: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -378.989588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.989588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.153759 (E_RNA) where: Base-Base interactions energy: -252.726 where: short stacking energy: -103.817 Base-Backbone interact. energy: -0.561 local terms energy: -125.866372 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -20.132 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: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -544.450805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.450805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.251207 (E_RNA) where: Base-Base interactions energy: -363.433 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.693 local terms energy: -181.125093 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -505.019339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.019339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.930676 (E_RNA) where: Base-Base interactions energy: -344.199 where: short stacking energy: -143.635 Base-Backbone interact. energy: -0.999 local terms energy: -164.732952 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -515.265427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.670977 (E_RNA) where: Base-Base interactions energy: -351.888 where: short stacking energy: -146.578 Base-Backbone interact. energy: -1.066 local terms energy: -162.716300 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -38.706 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: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -482.808563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.808563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.120408 (E_RNA) where: Base-Base interactions energy: -328.300 where: short stacking energy: -124.826 Base-Backbone interact. energy: -0.335 local terms energy: -154.485742 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -27.128 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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -455.261444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.261444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.677542 (E_RNA) where: Base-Base interactions energy: -308.333 where: short stacking energy: -131.392 Base-Backbone interact. energy: -0.699 local terms energy: -146.644817 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -429.452941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.452941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.354971 (E_RNA) where: Base-Base interactions energy: -284.744 where: short stacking energy: -119.302 Base-Backbone interact. energy: -1.021 local terms energy: -144.589226 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -451.208549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.208549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.518989 (E_RNA) where: Base-Base interactions energy: -289.768 where: short stacking energy: -118.745 Base-Backbone interact. energy: -0.738 local terms energy: -165.013113 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 4.310 (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: 167 Temperature: 1.250000 Total energy: -411.709672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.709672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.040009 (E_RNA) where: Base-Base interactions energy: -268.955 where: short stacking energy: -109.776 Base-Backbone interact. energy: -1.027 local terms energy: -142.058099 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -23.388 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -384.298506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.298506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.521827 (E_RNA) where: Base-Base interactions energy: -241.858 where: short stacking energy: -93.397 Base-Backbone interact. energy: -1.354 local terms energy: -141.309106 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -26.321 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: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -377.067278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.067278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.220770 (E_RNA) where: Base-Base interactions energy: -243.198 where: short stacking energy: -93.746 Base-Backbone interact. energy: -0.228 local terms energy: -133.794314 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -19.294 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -537.500686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.500686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.835684 (E_RNA) where: Base-Base interactions energy: -360.992 where: short stacking energy: -151.556 Base-Backbone interact. energy: 1.169 local terms energy: -178.012414 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -524.320248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.320248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.844079 (E_RNA) where: Base-Base interactions energy: -372.318 where: short stacking energy: -156.174 Base-Backbone interact. energy: -1.110 local terms energy: -155.415716 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -508.235363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.235363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.403122 (E_RNA) where: Base-Base interactions energy: -351.790 where: short stacking energy: -139.853 Base-Backbone interact. energy: -0.712 local terms energy: -155.900645 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -31.126 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: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -481.809660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.809660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.130530 (E_RNA) where: Base-Base interactions energy: -320.670 where: short stacking energy: -134.083 Base-Backbone interact. energy: -0.412 local terms energy: -161.048438 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -463.467064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.467064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.000337 (E_RNA) where: Base-Base interactions energy: -307.853 where: short stacking energy: -133.018 Base-Backbone interact. energy: -0.199 local terms energy: -155.948789 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -440.541086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.541086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.418055 (E_RNA) where: Base-Base interactions energy: -294.036 where: short stacking energy: -125.057 Base-Backbone interact. energy: -0.261 local terms energy: -147.120765 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -424.325910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.325910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.246860 (E_RNA) where: Base-Base interactions energy: -274.272 where: short stacking energy: -121.788 Base-Backbone interact. energy: -1.294 local terms energy: -154.681364 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 5.921 (S_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: 168 Temperature: 1.250000 Total energy: -397.703728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.703728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.527422 (E_RNA) where: Base-Base interactions energy: -245.520 where: short stacking energy: -116.440 Base-Backbone interact. energy: -0.128 local terms energy: -152.878543 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -404.908828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.908828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.241269 (E_RNA) where: Base-Base interactions energy: -264.477 where: short stacking energy: -119.876 Base-Backbone interact. energy: -1.442 local terms energy: -139.321581 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -394.994790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.994790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.103249 (E_RNA) where: Base-Base interactions energy: -272.655 where: short stacking energy: -110.733 Base-Backbone interact. energy: -0.755 local terms energy: -121.693406 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -29.640 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: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -562.804668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.804668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.807705 (E_RNA) where: Base-Base interactions energy: -376.445 where: short stacking energy: -175.365 Base-Backbone interact. energy: -1.434 local terms energy: -184.928745 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.474 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: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -509.019120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.019120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.019120 (E_RNA) where: Base-Base interactions energy: -350.363 where: short stacking energy: -137.192 Base-Backbone interact. energy: -2.565 local terms energy: -156.091103 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: -0.000 (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: 169 Temperature: 1.000000 Total energy: -492.831682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.831682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.086290 (E_RNA) where: Base-Base interactions energy: -339.307 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.674 local terms energy: -153.105002 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -40.143 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: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -487.588869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.588869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.713538 (E_RNA) where: Base-Base interactions energy: -325.371 where: short stacking energy: -130.912 Base-Backbone interact. energy: -0.239 local terms energy: -162.103479 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -31.210 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: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -457.489730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.489730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.943543 (E_RNA) where: Base-Base interactions energy: -299.269 where: short stacking energy: -140.041 Base-Backbone interact. energy: -0.279 local terms energy: -158.394979 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -434.632573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.632573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.690369 (E_RNA) where: Base-Base interactions energy: -299.095 where: short stacking energy: -133.373 Base-Backbone interact. energy: -0.725 local terms energy: -140.870225 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 6.058 (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: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -421.013850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.013850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.477337 (E_RNA) where: Base-Base interactions energy: -284.570 where: short stacking energy: -114.481 Base-Backbone interact. energy: -0.080 local terms energy: -136.826767 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -26.781 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: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -417.036886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.036886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.385831 (E_RNA) where: Base-Base interactions energy: -288.715 where: short stacking energy: -117.249 Base-Backbone interact. energy: -0.259 local terms energy: -128.412187 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -31.140 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: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -372.485461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.485461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.093357 (E_RNA) where: Base-Base interactions energy: -251.627 where: short stacking energy: -94.450 Base-Backbone interact. energy: -0.739 local terms energy: -120.727299 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -20.274 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: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -380.363018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.363018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.009644 (E_RNA) where: Base-Base interactions energy: -252.420 where: short stacking energy: -97.295 Base-Backbone interact. energy: -0.901 local terms energy: -127.688700 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -533.949154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.949154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.287251 (E_RNA) where: Base-Base interactions energy: -353.618 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.680 local terms energy: -180.988715 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 1.338 (S_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: 170 Temperature: 0.950000 Total energy: -513.067647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.067647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.355167 (E_RNA) where: Base-Base interactions energy: -358.266 where: short stacking energy: -143.668 Base-Backbone interact. energy: -1.110 local terms energy: -153.979106 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -480.603169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.603169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.714379 (E_RNA) where: Base-Base interactions energy: -313.090 where: short stacking energy: -132.068 Base-Backbone interact. energy: -0.198 local terms energy: -168.426185 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -490.209572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.209572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.274812 (E_RNA) where: Base-Base interactions energy: -332.041 where: short stacking energy: -132.828 Base-Backbone interact. energy: -2.473 local terms energy: -157.761010 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 2.065 (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: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -442.299704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.299704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.557347 (E_RNA) where: Base-Base interactions energy: -287.167 where: short stacking energy: -143.088 Base-Backbone interact. energy: -1.441 local terms energy: -160.949891 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 7.258 (S_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: -428.058125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.058125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.669283 (E_RNA) where: Base-Base interactions energy: -279.770 where: short stacking energy: -117.924 Base-Backbone interact. energy: -1.428 local terms energy: -147.471378 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -443.079659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.079659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.527622 (E_RNA) where: Base-Base interactions energy: -290.348 where: short stacking energy: -131.236 Base-Backbone interact. energy: 0.478 local terms energy: -153.656914 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -35.694 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: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -406.651022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.651022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.029317 (E_RNA) where: Base-Base interactions energy: -278.721 where: short stacking energy: -114.687 Base-Backbone interact. energy: -0.315 local terms energy: -127.993685 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -24.922 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -376.749014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.749014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.521117 (E_RNA) where: Base-Base interactions energy: -246.552 where: short stacking energy: -98.251 Base-Backbone interact. energy: -0.676 local terms energy: -130.292993 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -398.875656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.875656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.339458 (E_RNA) where: Base-Base interactions energy: -255.439 where: short stacking energy: -108.596 Base-Backbone interact. energy: -1.224 local terms energy: -142.676744 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -536.749005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.749005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.108592 (E_RNA) where: Base-Base interactions energy: -360.640 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.774 local terms energy: -175.694054 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -46.609 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: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -504.462157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.462157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.383338 (E_RNA) where: Base-Base interactions energy: -346.202 where: short stacking energy: -151.936 Base-Backbone interact. energy: 0.714 local terms energy: -159.895498 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -503.438149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.438149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.961159 (E_RNA) where: Base-Base interactions energy: -355.009 where: short stacking energy: -150.986 Base-Backbone interact. energy: -0.146 local terms energy: -148.805932 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -486.768314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.768314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.961036 (E_RNA) where: Base-Base interactions energy: -326.548 where: short stacking energy: -129.190 Base-Backbone interact. energy: -1.239 local terms energy: -159.173701 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -35.533 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: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -430.355200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.355200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.670794 (E_RNA) where: Base-Base interactions energy: -296.571 where: short stacking energy: -128.062 Base-Backbone interact. energy: -0.444 local terms energy: -141.656416 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -445.235901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.235901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.369353 (E_RNA) where: Base-Base interactions energy: -285.097 where: short stacking energy: -126.843 Base-Backbone interact. energy: 0.749 local terms energy: -161.022110 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -35.093 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -407.112907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.112907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.354814 (E_RNA) where: Base-Base interactions energy: -253.896 where: short stacking energy: -111.975 Base-Backbone interact. energy: -0.353 local terms energy: -153.105811 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -28.829 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: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -419.905817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.905817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.506116 (E_RNA) where: Base-Base interactions energy: -280.721 where: short stacking energy: -109.101 Base-Backbone interact. energy: 0.199 local terms energy: -139.983905 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -389.343097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.343097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.875833 (E_RNA) where: Base-Base interactions energy: -256.697 where: short stacking energy: -105.107 Base-Backbone interact. energy: -0.371 local terms energy: -132.807941 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -373.775259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.775259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.884596 (E_RNA) where: Base-Base interactions energy: -255.551 where: short stacking energy: -92.291 Base-Backbone interact. energy: -0.648 local terms energy: -117.685025 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -17.860 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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -555.495846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.495846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.588843 (E_RNA) where: Base-Base interactions energy: -385.594 where: short stacking energy: -160.026 Base-Backbone interact. energy: -1.337 local terms energy: -168.657562 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -49.820 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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -501.326281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.326281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.739360 (E_RNA) where: Base-Base interactions energy: -347.134 where: short stacking energy: -149.728 Base-Backbone interact. energy: -1.101 local terms energy: -153.504406 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -507.204739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.204739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.324815 (E_RNA) where: Base-Base interactions energy: -354.128 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.791 local terms energy: -152.405390 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -32.669 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -488.561677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.561677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.570367 (E_RNA) where: Base-Base interactions energy: -329.592 where: short stacking energy: -131.837 Base-Backbone interact. energy: 1.420 local terms energy: -160.398193 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -37.892 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: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -454.093039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.093039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.538751 (E_RNA) where: Base-Base interactions energy: -302.143 where: short stacking energy: -133.586 Base-Backbone interact. energy: -0.190 local terms energy: -157.204772 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -441.584468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.584468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.798373 (E_RNA) where: Base-Base interactions energy: -300.302 where: short stacking energy: -135.068 Base-Backbone interact. energy: -0.347 local terms energy: -141.149652 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -417.582812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.582812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.038310 (E_RNA) where: Base-Base interactions energy: -286.245 where: short stacking energy: -114.503 Base-Backbone interact. energy: -0.173 local terms energy: -131.620682 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -23.261 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: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -402.395275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.395275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.621322 (E_RNA) where: Base-Base interactions energy: -259.191 where: short stacking energy: -113.619 Base-Backbone interact. energy: 0.149 local terms energy: -143.579527 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -24.177 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: 172 Temperature: 1.300000 Total energy: -390.324079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.324079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.539649 (E_RNA) where: Base-Base interactions energy: -269.645 where: short stacking energy: -112.049 Base-Backbone interact. energy: -0.909 local terms energy: -119.985587 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -22.981 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: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -377.069713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.069713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.229212 (E_RNA) where: Base-Base interactions energy: -250.409 where: short stacking energy: -103.896 Base-Backbone interact. energy: -1.407 local terms energy: -126.413243 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -544.584148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.584148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.749267 (E_RNA) where: Base-Base interactions energy: -366.615 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.380 local terms energy: -177.754453 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -45.087 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: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -516.759092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.759092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.996396 (E_RNA) where: Base-Base interactions energy: -355.555 where: short stacking energy: -145.200 Base-Backbone interact. energy: 1.212 local terms energy: -162.653094 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -36.347 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: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -492.056054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.056054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061474 (E_RNA) where: Base-Base interactions energy: -334.210 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.245 local terms energy: -158.606425 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -477.835378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.835378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.295381 (E_RNA) where: Base-Base interactions energy: -319.011 where: short stacking energy: -139.429 Base-Backbone interact. energy: -2.615 local terms energy: -161.669232 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 5.460 (S_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: 173 Temperature: 1.100000 Total energy: -467.665193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.665193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.788326 (E_RNA) where: Base-Base interactions energy: -308.832 where: short stacking energy: -126.969 Base-Backbone interact. energy: -1.263 local terms energy: -157.693722 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -35.369 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: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -442.276591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.276591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.819819 (E_RNA) where: Base-Base interactions energy: -292.413 where: short stacking energy: -134.461 Base-Backbone interact. energy: -0.204 local terms energy: -151.202552 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -402.794320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.794320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.466776 (E_RNA) where: Base-Base interactions energy: -257.265 where: short stacking energy: -117.168 Base-Backbone interact. energy: -0.318 local terms energy: -145.884417 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -407.154025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.154025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.384468 (E_RNA) where: Base-Base interactions energy: -279.392 where: short stacking energy: -115.418 Base-Backbone interact. energy: -1.391 local terms energy: -126.601121 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -29.390 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: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -417.717565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.717565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.491367 (E_RNA) where: Base-Base interactions energy: -282.854 where: short stacking energy: -120.785 Base-Backbone interact. energy: 1.102 local terms energy: -136.738783 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.774 (S_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: 173 Temperature: 1.350000 Total energy: -372.309141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.309141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.842108 (E_RNA) where: Base-Base interactions energy: -242.973 where: short stacking energy: -99.488 Base-Backbone interact. energy: -0.057 local terms energy: -129.812101 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -3.913 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -543.890423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.890423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.012547 (E_RNA) where: Base-Base interactions energy: -361.964 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.313 local terms energy: -181.735188 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -43.129 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: 174 Temperature: 0.950000 Total energy: -524.050399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.050399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.112013 (E_RNA) where: Base-Base interactions energy: -370.794 where: short stacking energy: -138.051 Base-Backbone interact. energy: -0.929 local terms energy: -152.388763 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -29.608 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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -497.175151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.175151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.621225 (E_RNA) where: Base-Base interactions energy: -346.607 where: short stacking energy: -146.650 Base-Backbone interact. energy: 0.433 local terms energy: -152.447350 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -475.556277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.556277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.640579 (E_RNA) where: Base-Base interactions energy: -318.701 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.726 local terms energy: -161.213218 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 5.084 (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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -467.374760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.374760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.580297 (E_RNA) where: Base-Base interactions energy: -311.818 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.749 local terms energy: -155.013246 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -39.075 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: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -458.557853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.557853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.743075 (E_RNA) where: Base-Base interactions energy: -305.099 where: short stacking energy: -143.987 Base-Backbone interact. energy: 0.088 local terms energy: -153.731330 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -43.674 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: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -430.771791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.771791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.063292 (E_RNA) where: Base-Base interactions energy: -287.900 where: short stacking energy: -119.983 Base-Backbone interact. energy: -1.225 local terms energy: -141.939021 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -26.200 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: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -406.741350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.741350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.090876 (E_RNA) where: Base-Base interactions energy: -263.300 where: short stacking energy: -112.843 Base-Backbone interact. energy: -0.510 local terms energy: -143.280144 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -387.909175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.909175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.097512 (E_RNA) where: Base-Base interactions energy: -249.399 where: short stacking energy: -113.666 Base-Backbone interact. energy: -0.264 local terms energy: -138.434893 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -30.865 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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -379.960241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.960241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.592691 (E_RNA) where: Base-Base interactions energy: -256.257 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.456 local terms energy: -124.880250 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 1.632 (S_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: -535.650111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.650111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.961887 (E_RNA) where: Base-Base interactions energy: -360.857 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.174 local terms energy: -174.930982 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -520.388497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.388497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.936965 (E_RNA) where: Base-Base interactions energy: -340.996 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.371 local terms energy: -179.570202 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -508.054208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.054208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.193513 (E_RNA) where: Base-Base interactions energy: -333.371 where: short stacking energy: -145.423 Base-Backbone interact. energy: -0.474 local terms energy: -174.348958 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -40.279 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: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -485.021930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.021930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.472637 (E_RNA) where: Base-Base interactions energy: -319.949 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.192 local terms energy: -171.332073 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 6.451 (S_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: 175 Temperature: 1.100000 Total energy: -476.581949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.581949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.904916 (E_RNA) where: Base-Base interactions energy: -310.733 where: short stacking energy: -135.836 Base-Backbone interact. energy: -0.686 local terms energy: -165.485587 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -448.049564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.049564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.549380 (E_RNA) where: Base-Base interactions energy: -301.323 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.321 local terms energy: -146.904984 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -438.750116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.750116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.207329 (E_RNA) where: Base-Base interactions energy: -283.258 where: short stacking energy: -126.181 Base-Backbone interact. energy: -0.920 local terms energy: -155.029805 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -430.527425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.527425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.078290 (E_RNA) where: Base-Base interactions energy: -297.242 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.133 local terms energy: -133.703858 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -38.545 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: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -383.567753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.567753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.043691 (E_RNA) where: Base-Base interactions energy: -260.539 where: short stacking energy: -98.816 Base-Backbone interact. energy: -1.520 local terms energy: -121.984740 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -22.126 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -374.196736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.196736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.908676 (E_RNA) where: Base-Base interactions energy: -241.702 where: short stacking energy: -107.971 Base-Backbone interact. energy: -0.253 local terms energy: -132.953538 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -24.165 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: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -529.956305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.956305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.122212 (E_RNA) where: Base-Base interactions energy: -351.845 where: short stacking energy: -140.519 Base-Backbone interact. energy: -1.084 local terms energy: -177.193172 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -523.294441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.294441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.640628 (E_RNA) where: Base-Base interactions energy: -347.137 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.929 local terms energy: -175.574660 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -459.140691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.140691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.372394 (E_RNA) where: Base-Base interactions energy: -311.277 where: short stacking energy: -131.151 Base-Backbone interact. energy: 0.824 local terms energy: -152.920199 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 4.232 (S_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: 176 Temperature: 1.050000 Total energy: -480.625439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.625439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.675390 (E_RNA) where: Base-Base interactions energy: -319.111 where: short stacking energy: -132.037 Base-Backbone interact. energy: -0.949 local terms energy: -160.615206 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -32.555 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -480.817309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.817309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.532460 (E_RNA) where: Base-Base interactions energy: -319.558 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.410 local terms energy: -161.564901 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -456.020823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.020823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.103351 (E_RNA) where: Base-Base interactions energy: -296.575 where: short stacking energy: -130.302 Base-Backbone interact. energy: -0.416 local terms energy: -159.112435 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -42.305 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: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -421.276837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.276837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.538261 (E_RNA) where: Base-Base interactions energy: -278.167 where: short stacking energy: -120.953 Base-Backbone interact. energy: -0.532 local terms energy: -142.839723 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -32.251 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: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -398.935752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.935752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.470009 (E_RNA) where: Base-Base interactions energy: -276.257 where: short stacking energy: -118.557 Base-Backbone interact. energy: -0.428 local terms energy: -122.784800 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -27.107 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: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -382.858225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.858225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.636526 (E_RNA) where: Base-Base interactions energy: -257.953 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.273 local terms energy: -125.410533 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -362.685929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.685929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.223065 (E_RNA) where: Base-Base interactions energy: -248.225 where: short stacking energy: -104.585 Base-Backbone interact. energy: 0.366 local terms energy: -115.363644 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -12.804 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: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -512.925494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.925494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.384448 (E_RNA) where: Base-Base interactions energy: -342.277 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.546 local terms energy: -170.561240 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -37.738 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: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -545.068556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.068556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.119611 (E_RNA) where: Base-Base interactions energy: -364.836 where: short stacking energy: -152.544 Base-Backbone interact. energy: -0.366 local terms energy: -179.918320 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -473.632378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.632378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.542237 (E_RNA) where: Base-Base interactions energy: -305.120 where: short stacking energy: -138.125 Base-Backbone interact. energy: -0.342 local terms energy: -175.079858 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 6.910 (S_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: 177 Temperature: 1.050000 Total energy: -486.882519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.882519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.979986 (E_RNA) where: Base-Base interactions energy: -327.302 where: short stacking energy: -140.881 Base-Backbone interact. energy: -0.540 local terms energy: -159.138645 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -40.139 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: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -467.561894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.561894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.881784 (E_RNA) where: Base-Base interactions energy: -315.067 where: short stacking energy: -122.621 Base-Backbone interact. energy: -0.815 local terms energy: -152.000030 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -32.723 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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -418.588744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.588744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.936009 (E_RNA) where: Base-Base interactions energy: -284.636 where: short stacking energy: -119.929 Base-Backbone interact. energy: 0.558 local terms energy: -134.858024 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -28.971 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: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -460.147481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.147481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.141819 (E_RNA) where: Base-Base interactions energy: -298.283 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.020 local terms energy: -162.838684 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -394.072283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.072283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.835340 (E_RNA) where: Base-Base interactions energy: -262.304 where: short stacking energy: -109.137 Base-Backbone interact. energy: -1.578 local terms energy: -130.953134 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -385.937300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.937300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.582059 (E_RNA) where: Base-Base interactions energy: -249.341 where: short stacking energy: -112.926 Base-Backbone interact. energy: 4.454 local terms energy: -141.694980 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -351.028741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.028741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.428567 (E_RNA) where: Base-Base interactions energy: -233.544 where: short stacking energy: -100.133 Base-Backbone interact. energy: -0.254 local terms energy: -117.629730 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -27.380 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: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -553.549304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.549304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.549304 (E_RNA) where: Base-Base interactions energy: -366.529 where: short stacking energy: -165.094 Base-Backbone interact. energy: -1.047 local terms energy: -185.972737 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -49.370 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: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -507.892558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.892558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.030436 (E_RNA) where: Base-Base interactions energy: -356.068 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.051 local terms energy: -151.911340 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -39.405 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: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -517.844203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.844203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.167679 (E_RNA) where: Base-Base interactions energy: -341.186 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.787 local terms energy: -176.194739 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -474.031519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.031519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.871971 (E_RNA) where: Base-Base interactions energy: -306.565 where: short stacking energy: -147.048 Base-Backbone interact. energy: 0.675 local terms energy: -173.981480 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -462.435804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.435804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.658663 (E_RNA) where: Base-Base interactions energy: -318.186 where: short stacking energy: -122.972 Base-Backbone interact. energy: -0.442 local terms energy: -144.030833 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -40.059 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: 178 Temperature: 1.150000 Total energy: -433.702756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.702756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.979258 (E_RNA) where: Base-Base interactions energy: -290.119 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.198 local terms energy: -143.661719 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -31.510 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: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -417.045926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.045926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.849168 (E_RNA) where: Base-Base interactions energy: -270.757 where: short stacking energy: -116.893 Base-Backbone interact. energy: 1.036 local terms energy: -150.128821 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -389.249652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.249652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.626901 (E_RNA) where: Base-Base interactions energy: -244.039 where: short stacking energy: -102.848 Base-Backbone interact. energy: -1.229 local terms energy: -144.359033 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -385.892197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.892197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.035660 (E_RNA) where: Base-Base interactions energy: -261.170 where: short stacking energy: -99.017 Base-Backbone interact. energy: 1.716 local terms energy: -126.581222 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -24.060 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: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -394.291808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.291808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.418357 (E_RNA) where: Base-Base interactions energy: -261.371 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.743 local terms energy: -132.304796 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -26.618 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -547.095223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.095223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219413 (E_RNA) where: Base-Base interactions energy: -360.580 where: short stacking energy: -160.468 Base-Backbone interact. energy: -1.097 local terms energy: -185.542072 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -46.401 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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -506.921806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.921806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.991508 (E_RNA) where: Base-Base interactions energy: -349.469 where: short stacking energy: -139.806 Base-Backbone interact. energy: -1.429 local terms energy: -156.092777 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -501.927625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.927625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.060039 (E_RNA) where: Base-Base interactions energy: -350.075 where: short stacking energy: -137.682 Base-Backbone interact. energy: -0.250 local terms energy: -151.735157 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -506.210719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.210719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.573857 (E_RNA) where: Base-Base interactions energy: -342.393 where: short stacking energy: -128.308 Base-Backbone interact. energy: -0.534 local terms energy: -163.646631 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -28.157 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: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -448.361446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.361446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.824991 (E_RNA) where: Base-Base interactions energy: -309.630 where: short stacking energy: -145.034 Base-Backbone interact. energy: -1.438 local terms energy: -143.757215 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -455.575247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.575247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.813855 (E_RNA) where: Base-Base interactions energy: -315.024 where: short stacking energy: -132.903 Base-Backbone interact. energy: -1.257 local terms energy: -139.532846 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -32.125 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: 179 Temperature: 1.200000 Total energy: -439.287405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.287405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.591330 (E_RNA) where: Base-Base interactions energy: -286.507 where: short stacking energy: -127.897 Base-Backbone interact. energy: -0.084 local terms energy: -153.000505 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -35.546 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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -411.307356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.307356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.864092 (E_RNA) where: Base-Base interactions energy: -269.827 where: short stacking energy: -120.387 Base-Backbone interact. energy: -0.615 local terms energy: -141.421450 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -379.358715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.358715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.803250 (E_RNA) where: Base-Base interactions energy: -253.910 where: short stacking energy: -102.141 Base-Backbone interact. energy: -0.192 local terms energy: -125.701763 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -19.907 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: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -397.231775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.231775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.139481 (E_RNA) where: Base-Base interactions energy: -263.460 where: short stacking energy: -126.233 Base-Backbone interact. energy: 1.691 local terms energy: -137.370329 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -32.448 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: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -546.214250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.214250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.801027 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -157.520 Base-Backbone interact. energy: -1.548 local terms energy: -168.444532 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -539.136914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.136914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.276076 (E_RNA) where: Base-Base interactions energy: -367.233 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.842 local terms energy: -171.201600 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -45.868 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -516.088863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.088863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.159848 (E_RNA) where: Base-Base interactions energy: -345.848 where: short stacking energy: -135.138 Base-Backbone interact. energy: -1.267 local terms energy: -169.045375 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -37.964 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -471.234441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.234441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.874497 (E_RNA) where: Base-Base interactions energy: -324.257 where: short stacking energy: -136.698 Base-Backbone interact. energy: 0.552 local terms energy: -148.169137 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -449.407619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.407619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.598521 (E_RNA) where: Base-Base interactions energy: -305.811 where: short stacking energy: -132.712 Base-Backbone interact. energy: 0.731 local terms energy: -144.517624 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -35.512 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: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -429.561025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.561025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.450976 (E_RNA) where: Base-Base interactions energy: -281.836 where: short stacking energy: -125.888 Base-Backbone interact. energy: -0.229 local terms energy: -154.386068 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -402.595105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.595105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.787257 (E_RNA) where: Base-Base interactions energy: -272.675 where: short stacking energy: -108.823 Base-Backbone interact. energy: -0.534 local terms energy: -129.578353 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -22.571 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: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -412.030456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.030456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.120534 (E_RNA) where: Base-Base interactions energy: -258.767 where: short stacking energy: -107.630 Base-Backbone interact. energy: -0.332 local terms energy: -153.021120 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -33.184 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: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -391.676976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.676976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.118153 (E_RNA) where: Base-Base interactions energy: -260.140 where: short stacking energy: -112.128 Base-Backbone interact. energy: 0.134 local terms energy: -132.112294 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -372.701604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.701604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.134692 (E_RNA) where: Base-Base interactions energy: -254.558 where: short stacking energy: -107.674 Base-Backbone interact. energy: -1.467 local terms energy: -117.109137 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -540.227886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.227886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.268350 (E_RNA) where: Base-Base interactions energy: -371.450 where: short stacking energy: -157.998 Base-Backbone interact. energy: -2.927 local terms energy: -165.890756 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -35.319 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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -528.279330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.279330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.460809 (E_RNA) where: Base-Base interactions energy: -363.890 where: short stacking energy: -168.043 Base-Backbone interact. energy: -1.118 local terms energy: -163.453222 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -47.387 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -495.248874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.248874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.609174 (E_RNA) where: Base-Base interactions energy: -341.873 where: short stacking energy: -139.053 Base-Backbone interact. energy: -0.542 local terms energy: -153.193848 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -30.652 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: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -480.330273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.330273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.665757 (E_RNA) where: Base-Base interactions energy: -330.733 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.922 local terms energy: -149.010420 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -33.625 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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -463.983970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.983970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.210813 (E_RNA) where: Base-Base interactions energy: -298.948 where: short stacking energy: -133.442 Base-Backbone interact. energy: -1.752 local terms energy: -163.510904 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -440.616853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.616853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.477652 (E_RNA) where: Base-Base interactions energy: -296.936 where: short stacking energy: -137.409 Base-Backbone interact. energy: -0.285 local terms energy: -151.256753 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 7.861 (S_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: -414.719431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.719431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.588657 (E_RNA) where: Base-Base interactions energy: -269.797 where: short stacking energy: -119.569 Base-Backbone interact. energy: -1.554 local terms energy: -144.236978 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -419.868340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.868340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.519558 (E_RNA) where: Base-Base interactions energy: -292.826 where: short stacking energy: -117.678 Base-Backbone interact. energy: 3.257 local terms energy: -130.950037 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -401.779259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.779259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.411246 (E_RNA) where: Base-Base interactions energy: -263.258 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.791 local terms energy: -138.362062 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -21.809 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: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -369.341585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.341585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.842288 (E_RNA) where: Base-Base interactions energy: -234.639 where: short stacking energy: -89.241 Base-Backbone interact. energy: -0.294 local terms energy: -134.908893 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -522.767788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.767788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.843595 (E_RNA) where: Base-Base interactions energy: -361.149 where: short stacking energy: -146.658 Base-Backbone interact. energy: 0.001 local terms energy: -161.695100 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -38.839 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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -529.691796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.691796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.935562 (E_RNA) where: Base-Base interactions energy: -357.478 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.187 local terms energy: -172.270397 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.762 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: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -494.395071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.395071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.641171 (E_RNA) where: Base-Base interactions energy: -344.883 where: short stacking energy: -136.714 Base-Backbone interact. energy: 1.557 local terms energy: -151.315277 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -484.200480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.200480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.503338 (E_RNA) where: Base-Base interactions energy: -336.549 where: short stacking energy: -132.051 Base-Backbone interact. energy: -1.104 local terms energy: -146.850220 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -466.150242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.150242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.564956 (E_RNA) where: Base-Base interactions energy: -308.237 where: short stacking energy: -136.726 Base-Backbone interact. energy: -0.795 local terms energy: -157.533671 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -439.299519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.299519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.973090 (E_RNA) where: Base-Base interactions energy: -293.789 where: short stacking energy: -132.368 Base-Backbone interact. energy: -0.506 local terms energy: -151.677468 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 6.674 (S_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: 182 Temperature: 1.200000 Total energy: -433.488170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.488170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.083111 (E_RNA) where: Base-Base interactions energy: -290.036 where: short stacking energy: -130.615 Base-Backbone interact. energy: -0.494 local terms energy: -143.553222 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -34.089 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: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -387.859683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.859683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.173682 (E_RNA) where: Base-Base interactions energy: -257.519 where: short stacking energy: -118.785 Base-Backbone interact. energy: -0.765 local terms energy: -129.890346 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -19.802 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: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -391.687596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.687596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.986959 (E_RNA) where: Base-Base interactions energy: -255.649 where: short stacking energy: -102.995 Base-Backbone interact. energy: -0.610 local terms energy: -135.727322 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -25.967 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: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -369.458985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.458985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.698549 (E_RNA) where: Base-Base interactions energy: -243.882 where: short stacking energy: -104.500 Base-Backbone interact. energy: -1.557 local terms energy: -124.259394 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -25.146 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: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -521.119234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.119234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494025 (E_RNA) where: Base-Base interactions energy: -335.697 where: short stacking energy: -151.861 Base-Backbone interact. energy: 1.198 local terms energy: -186.995551 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -527.236594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.236594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.397721 (E_RNA) where: Base-Base interactions energy: -346.775 where: short stacking energy: -156.540 Base-Backbone interact. energy: 0.124 local terms energy: -180.746452 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -45.823 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: 183 Temperature: 1.000000 Total energy: -501.000737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.000737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.241796 (E_RNA) where: Base-Base interactions energy: -353.952 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.354 local terms energy: -146.935934 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -502.717172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.717172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.944186 (E_RNA) where: Base-Base interactions energy: -340.092 where: short stacking energy: -130.149 Base-Backbone interact. energy: -1.010 local terms energy: -161.842279 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -39.677 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -466.418921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.418921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.053616 (E_RNA) where: Base-Base interactions energy: -308.075 where: short stacking energy: -125.320 Base-Backbone interact. energy: -0.011 local terms energy: -158.967847 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -442.016526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.016526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.720739 (E_RNA) where: Base-Base interactions energy: -298.191 where: short stacking energy: -139.842 Base-Backbone interact. energy: -1.472 local terms energy: -148.057588 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -413.076070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.076070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.326800 (E_RNA) where: Base-Base interactions energy: -275.488 where: short stacking energy: -118.050 Base-Backbone interact. energy: 0.078 local terms energy: -137.916799 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -389.306756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.306756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.557263 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -108.534 Base-Backbone interact. energy: 0.694 local terms energy: -127.074513 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -20.142 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: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -400.836837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.836837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.215860 (E_RNA) where: Base-Base interactions energy: -259.365 where: short stacking energy: -101.064 Base-Backbone interact. energy: -2.223 local terms energy: -139.628290 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -23.480 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: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -371.006042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.006042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.138961 (E_RNA) where: Base-Base interactions energy: -250.885 where: short stacking energy: -94.890 Base-Backbone interact. energy: -2.061 local terms energy: -118.192948 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -550.789227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.789227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.976342 (E_RNA) where: Base-Base interactions energy: -369.952 where: short stacking energy: -164.589 Base-Backbone interact. energy: 0.323 local terms energy: -181.347484 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -519.067053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.067053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.357287 (E_RNA) where: Base-Base interactions energy: -363.056 where: short stacking energy: -154.042 Base-Backbone interact. energy: 1.597 local terms energy: -157.898305 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -38.783 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -504.482506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.482506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.856770 (E_RNA) where: Base-Base interactions energy: -341.944 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.667 local terms energy: -162.245932 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -486.324524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.324524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.794103 (E_RNA) where: Base-Base interactions energy: -326.081 where: short stacking energy: -129.481 Base-Backbone interact. energy: -0.289 local terms energy: -160.424858 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -28.761 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: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -482.635182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.635182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.494922 (E_RNA) where: Base-Base interactions energy: -322.202 where: short stacking energy: -140.455 Base-Backbone interact. energy: -0.710 local terms energy: -165.583028 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 5.860 (S_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: 184 Temperature: 1.150000 Total energy: -433.506404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.506404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.052785 (E_RNA) where: Base-Base interactions energy: -292.010 where: short stacking energy: -126.031 Base-Backbone interact. energy: -0.586 local terms energy: -141.456497 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -412.611785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.611785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.923760 (E_RNA) where: Base-Base interactions energy: -287.977 where: short stacking energy: -139.495 Base-Backbone interact. energy: 3.714 local terms energy: -128.660514 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -26.122 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: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -408.558732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.558732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.712173 (E_RNA) where: Base-Base interactions energy: -274.270 where: short stacking energy: -114.249 Base-Backbone interact. energy: -0.003 local terms energy: -134.438557 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -31.023 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -394.277877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.277877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.555077 (E_RNA) where: Base-Base interactions energy: -257.694 where: short stacking energy: -112.930 Base-Backbone interact. energy: -0.743 local terms energy: -136.117914 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -27.539 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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -362.537123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.537123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.507497 (E_RNA) where: Base-Base interactions energy: -238.666 where: short stacking energy: -100.086 Base-Backbone interact. energy: -0.163 local terms energy: -124.678906 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -553.607651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.607651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.694200 (E_RNA) where: Base-Base interactions energy: -371.399 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.114 local terms energy: -182.181530 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -45.808 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: 185 Temperature: 0.950000 Total energy: -508.334202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.334202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.530703 (E_RNA) where: Base-Base interactions energy: -341.306 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.755 local terms energy: -166.469747 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -38.361 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: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -493.946471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.946471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.070496 (E_RNA) where: Base-Base interactions energy: -332.128 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.666 local terms energy: -161.276510 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -478.338584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.338584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.496041 (E_RNA) where: Base-Base interactions energy: -326.011 where: short stacking energy: -130.251 Base-Backbone interact. energy: -1.385 local terms energy: -151.100117 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -31.192 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -440.836037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.836037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.446332 (E_RNA) where: Base-Base interactions energy: -301.457 where: short stacking energy: -143.518 Base-Backbone interact. energy: -0.158 local terms energy: -144.831427 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 5.610 (S_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: 185 Temperature: 1.150000 Total energy: -419.350338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.350338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.632298 (E_RNA) where: Base-Base interactions energy: -267.900 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.189 local terms energy: -151.543290 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -30.052 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: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -430.692046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.692046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.875502 (E_RNA) where: Base-Base interactions energy: -279.739 where: short stacking energy: -126.591 Base-Backbone interact. energy: -0.454 local terms energy: -150.682207 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -29.955 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -408.144224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.144224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.607871 (E_RNA) where: Base-Base interactions energy: -259.054 where: short stacking energy: -111.633 Base-Backbone interact. energy: -0.372 local terms energy: -149.181407 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -26.315 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -391.916291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.916291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.329279 (E_RNA) where: Base-Base interactions energy: -281.967 where: short stacking energy: -125.831 Base-Backbone interact. energy: 1.224 local terms energy: -111.586136 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -371.077845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.077845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.877063 (E_RNA) where: Base-Base interactions energy: -238.562 where: short stacking energy: -105.623 Base-Backbone interact. energy: -0.243 local terms energy: -135.072080 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -521.898042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.898042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.128965 (E_RNA) where: Base-Base interactions energy: -355.858 where: short stacking energy: -163.477 Base-Backbone interact. energy: 0.272 local terms energy: -166.543086 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -40.830 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: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -520.129471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.129471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.210409 (E_RNA) where: Base-Base interactions energy: -340.176 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.601 local terms energy: -179.433989 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -41.439 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -498.217855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.217855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.507795 (E_RNA) where: Base-Base interactions energy: -338.440 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.313 local terms energy: -159.755175 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -26.933 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: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -485.171015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.171015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.459247 (E_RNA) where: Base-Base interactions energy: -336.774 where: short stacking energy: -127.999 Base-Backbone interact. energy: -0.168 local terms energy: -148.516496 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -34.979 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -435.667848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.667848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.538495 (E_RNA) where: Base-Base interactions energy: -286.723 where: short stacking energy: -142.066 Base-Backbone interact. energy: -1.347 local terms energy: -154.468682 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 6.871 (S_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: 186 Temperature: 1.150000 Total energy: -422.909829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.909829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.724139 (E_RNA) where: Base-Base interactions energy: -289.738 where: short stacking energy: -127.842 Base-Backbone interact. energy: -1.197 local terms energy: -132.788482 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -431.774017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.774017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.092914 (E_RNA) where: Base-Base interactions energy: -299.313 where: short stacking energy: -132.183 Base-Backbone interact. energy: 2.239 local terms energy: -135.019048 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -399.017159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.017159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.194102 (E_RNA) where: Base-Base interactions energy: -268.527 where: short stacking energy: -114.196 Base-Backbone interact. energy: -1.894 local terms energy: -128.773295 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -23.651 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: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -385.213073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.213073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.520393 (E_RNA) where: Base-Base interactions energy: -260.236 where: short stacking energy: -114.998 Base-Backbone interact. energy: -0.737 local terms energy: -124.547840 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -366.894306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.894306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.421928 (E_RNA) where: Base-Base interactions energy: -259.489 where: short stacking energy: -105.466 Base-Backbone interact. energy: -1.049 local terms energy: -113.883188 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -539.643209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.643209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.752752 (E_RNA) where: Base-Base interactions energy: -365.429 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.967 local terms energy: -173.356954 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -48.017 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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -500.806325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.806325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.111524 (E_RNA) where: Base-Base interactions energy: -336.207 where: short stacking energy: -141.209 Base-Backbone interact. energy: -0.641 local terms energy: -164.264023 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -30.774 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: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -494.092557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.092557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.398354 (E_RNA) where: Base-Base interactions energy: -342.975 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.815 local terms energy: -150.607580 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -473.875847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.875847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.093366 (E_RNA) where: Base-Base interactions energy: -325.784 where: short stacking energy: -131.914 Base-Backbone interact. energy: 0.333 local terms energy: -148.642360 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -30.934 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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -453.245399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.245399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.605366 (E_RNA) where: Base-Base interactions energy: -296.730 where: short stacking energy: -134.612 Base-Backbone interact. energy: -0.286 local terms energy: -161.589324 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -437.744657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.744657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.118893 (E_RNA) where: Base-Base interactions energy: -289.838 where: short stacking energy: -132.347 Base-Backbone interact. energy: -0.214 local terms energy: -148.065992 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -428.574101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.574101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.690703 (E_RNA) where: Base-Base interactions energy: -280.700 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.393 local terms energy: -147.597508 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -26.929 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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -401.237833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.237833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.661343 (E_RNA) where: Base-Base interactions energy: -266.469 where: short stacking energy: -110.794 Base-Backbone interact. energy: -0.290 local terms energy: -135.902570 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -383.390781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.390781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.869581 (E_RNA) where: Base-Base interactions energy: -258.880 where: short stacking energy: -113.242 Base-Backbone interact. energy: 0.532 local terms energy: -125.520619 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -26.800 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: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -388.001229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.001229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.385569 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -112.329 Base-Backbone interact. energy: -0.615 local terms energy: -128.101841 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -544.439710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.439710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.581426 (E_RNA) where: Base-Base interactions energy: -359.978 where: short stacking energy: -157.272 Base-Backbone interact. energy: -1.376 local terms energy: -183.228087 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -43.743 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: 188 Temperature: 0.950000 Total energy: -503.927922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.927922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.059669 (E_RNA) where: Base-Base interactions energy: -344.712 where: short stacking energy: -145.456 Base-Backbone interact. energy: -1.031 local terms energy: -158.316216 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -33.440 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: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -491.449530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.449530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.639882 (E_RNA) where: Base-Base interactions energy: -339.678 where: short stacking energy: -124.214 Base-Backbone interact. energy: -0.260 local terms energy: -151.701645 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -30.315 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -494.754321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.754321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.014314 (E_RNA) where: Base-Base interactions energy: -324.394 where: short stacking energy: -142.081 Base-Backbone interact. energy: -1.108 local terms energy: -169.511989 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -33.322 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: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -461.519917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.519917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.605922 (E_RNA) where: Base-Base interactions energy: -310.936 where: short stacking energy: -143.777 Base-Backbone interact. energy: -0.646 local terms energy: -150.024341 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -42.060 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: 188 Temperature: 1.150000 Total energy: -430.321954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.321954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.974757 (E_RNA) where: Base-Base interactions energy: -277.293 where: short stacking energy: -123.485 Base-Backbone interact. energy: -0.908 local terms energy: -158.774139 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -417.687183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.687183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.792011 (E_RNA) where: Base-Base interactions energy: -273.894 where: short stacking energy: -120.244 Base-Backbone interact. energy: -0.292 local terms energy: -144.606845 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -393.512687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.512687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.864451 (E_RNA) where: Base-Base interactions energy: -258.410 where: short stacking energy: -112.760 Base-Backbone interact. energy: 0.504 local terms energy: -135.958864 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -33.965 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: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -405.393417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.393417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.017684 (E_RNA) where: Base-Base interactions energy: -256.573 where: short stacking energy: -116.887 Base-Backbone interact. energy: 1.172 local terms energy: -150.616575 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -389.679098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.679098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.453258 (E_RNA) where: Base-Base interactions energy: -270.602 where: short stacking energy: -109.299 Base-Backbone interact. energy: -0.229 local terms energy: -126.621671 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -531.921413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.921413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.277249 (E_RNA) where: Base-Base interactions energy: -365.784 where: short stacking energy: -155.729 Base-Backbone interact. energy: 1.129 local terms energy: -167.622477 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -498.605994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.605994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.111003 (E_RNA) where: Base-Base interactions energy: -335.570 where: short stacking energy: -141.171 Base-Backbone interact. energy: -1.747 local terms energy: -161.793657 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -30.331 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: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -503.229696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.229696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.345926 (E_RNA) where: Base-Base interactions energy: -341.130 where: short stacking energy: -138.996 Base-Backbone interact. energy: -0.650 local terms energy: -161.565343 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -32.774 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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -477.824078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.824078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.367164 (E_RNA) where: Base-Base interactions energy: -323.395 where: short stacking energy: -138.800 Base-Backbone interact. energy: -0.475 local terms energy: -154.496872 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -465.991857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.991857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.114354 (E_RNA) where: Base-Base interactions energy: -325.679 where: short stacking energy: -123.064 Base-Backbone interact. energy: -1.473 local terms energy: -138.961704 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -30.885 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: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -437.454096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.454096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.398881 (E_RNA) where: Base-Base interactions energy: -284.385 where: short stacking energy: -128.485 Base-Backbone interact. energy: -0.325 local terms energy: -158.688123 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -427.172510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.172510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.413816 (E_RNA) where: Base-Base interactions energy: -275.824 where: short stacking energy: -120.125 Base-Backbone interact. energy: -1.121 local terms energy: -150.469728 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -31.682 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -402.323583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.323583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.699595 (E_RNA) where: Base-Base interactions energy: -271.784 where: short stacking energy: -119.494 Base-Backbone interact. energy: -0.972 local terms energy: -129.943104 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -26.325 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -400.825779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.825779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.273652 (E_RNA) where: Base-Base interactions energy: -251.701 where: short stacking energy: -105.361 Base-Backbone interact. energy: -0.125 local terms energy: -149.447011 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -33.705 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: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -380.045969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.045969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.038749 (E_RNA) where: Base-Base interactions energy: -262.854 where: short stacking energy: -107.088 Base-Backbone interact. energy: -0.344 local terms energy: -124.840454 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -515.202680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.202680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.331742 (E_RNA) where: Base-Base interactions energy: -347.349 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.420 local terms energy: -167.562772 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -37.943 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: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -529.337497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.337497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.560238 (E_RNA) where: Base-Base interactions energy: -355.712 where: short stacking energy: -148.955 Base-Backbone interact. energy: 1.180 local terms energy: -175.028030 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -42.633 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -491.819223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.819223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.830056 (E_RNA) where: Base-Base interactions energy: -331.344 where: short stacking energy: -133.989 Base-Backbone interact. energy: -0.803 local terms energy: -159.682631 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -34.975 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: 190 Temperature: 1.050000 Total energy: -482.033511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.033511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.389711 (E_RNA) where: Base-Base interactions energy: -314.090 where: short stacking energy: -125.049 Base-Backbone interact. energy: -0.442 local terms energy: -167.857487 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -451.077889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.077889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.591164 (E_RNA) where: Base-Base interactions energy: -292.307 where: short stacking energy: -138.526 Base-Backbone interact. energy: 0.757 local terms energy: -160.040983 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -441.082645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.082645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.134568 (E_RNA) where: Base-Base interactions energy: -296.664 where: short stacking energy: -135.323 Base-Backbone interact. energy: -0.260 local terms energy: -151.210511 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 7.052 (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: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -413.481804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.481804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.542255 (E_RNA) where: Base-Base interactions energy: -280.145 where: short stacking energy: -130.203 Base-Backbone interact. energy: 3.565 local terms energy: -136.961877 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -21.240 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -410.392277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.392277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.751244 (E_RNA) where: Base-Base interactions energy: -282.940 where: short stacking energy: -113.349 Base-Backbone interact. energy: -0.600 local terms energy: -127.211891 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -30.082 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: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -388.988785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.988785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.721294 (E_RNA) where: Base-Base interactions energy: -259.642 where: short stacking energy: -111.844 Base-Backbone interact. energy: -0.184 local terms energy: -136.895316 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -355.354071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.354071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.775951 (E_RNA) where: Base-Base interactions energy: -242.105 where: short stacking energy: -107.767 Base-Backbone interact. energy: -0.272 local terms energy: -115.398747 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -518.911522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.911522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.498221 (E_RNA) where: Base-Base interactions energy: -342.612 where: short stacking energy: -151.245 Base-Backbone interact. energy: -0.671 local terms energy: -176.214767 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -524.796164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.796164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.932948 (E_RNA) where: Base-Base interactions energy: -347.736 where: short stacking energy: -149.073 Base-Backbone interact. energy: -0.877 local terms energy: -176.320720 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -501.543918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.543918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.674856 (E_RNA) where: Base-Base interactions energy: -334.674 where: short stacking energy: -142.317 Base-Backbone interact. energy: -2.550 local terms energy: -164.451258 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -35.257 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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -491.451815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.451815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.389643 (E_RNA) where: Base-Base interactions energy: -331.394 where: short stacking energy: -137.325 Base-Backbone interact. energy: -0.394 local terms energy: -160.601782 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -444.475306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.475306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.271429 (E_RNA) where: Base-Base interactions energy: -288.970 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.428 local terms energy: -155.873954 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -455.689647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.689647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.454279 (E_RNA) where: Base-Base interactions energy: -316.391 where: short stacking energy: -127.345 Base-Backbone interact. energy: 0.307 local terms energy: -147.369988 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 7.765 (S_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: 191 Temperature: 1.200000 Total energy: -430.943669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.943669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.491439 (E_RNA) where: Base-Base interactions energy: -294.666 where: short stacking energy: -119.720 Base-Backbone interact. energy: -1.302 local terms energy: -135.523831 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -409.781353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.781353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.169779 (E_RNA) where: Base-Base interactions energy: -276.857 where: short stacking energy: -125.045 Base-Backbone interact. energy: -0.340 local terms energy: -132.972936 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -373.453274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.453274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.386253 (E_RNA) where: Base-Base interactions energy: -237.718 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.462 local terms energy: -144.206745 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 8.933 (S_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: 191 Temperature: 1.350000 Total energy: -364.236884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.236884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.727266 (E_RNA) where: Base-Base interactions energy: -244.898 where: short stacking energy: -102.601 Base-Backbone interact. energy: -0.007 local terms energy: -119.821539 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -553.802454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.988606 (E_RNA) where: Base-Base interactions energy: -380.459 where: short stacking energy: -162.496 Base-Backbone interact. energy: 2.036 local terms energy: -175.566248 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -53.492 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -508.130802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.130802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.544819 (E_RNA) where: Base-Base interactions energy: -347.465 where: short stacking energy: -142.345 Base-Backbone interact. energy: -0.119 local terms energy: -160.960119 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -32.232 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: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -500.625327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.625327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.708457 (E_RNA) where: Base-Base interactions energy: -346.555 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.611 local terms energy: -153.542385 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -41.853 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -469.630453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.630453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.862746 (E_RNA) where: Base-Base interactions energy: -316.651 where: short stacking energy: -125.963 Base-Backbone interact. energy: 0.351 local terms energy: -153.563474 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -472.984810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.984810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.211477 (E_RNA) where: Base-Base interactions energy: -327.532 where: short stacking energy: -134.638 Base-Backbone interact. energy: -0.089 local terms energy: -153.591043 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -434.547028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.547028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.186549 (E_RNA) where: Base-Base interactions energy: -279.362 where: short stacking energy: -129.463 Base-Backbone interact. energy: 0.693 local terms energy: -156.517847 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -430.527175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.527175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.720712 (E_RNA) where: Base-Base interactions energy: -280.442 where: short stacking energy: -120.374 Base-Backbone interact. energy: -0.454 local terms energy: -149.825526 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -32.222 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -418.682431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.682431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.071598 (E_RNA) where: Base-Base interactions energy: -280.580 where: short stacking energy: -122.052 Base-Backbone interact. energy: -1.069 local terms energy: -137.422474 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -364.605250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.605250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.785573 (E_RNA) where: Base-Base interactions energy: -236.434 where: short stacking energy: -91.730 Base-Backbone interact. energy: -1.277 local terms energy: -132.074545 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 5.180 (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: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -376.064888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.064888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.350089 (E_RNA) where: Base-Base interactions energy: -256.905 where: short stacking energy: -112.704 Base-Backbone interact. energy: -0.946 local terms energy: -118.498839 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -28.959 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: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -539.472684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.472684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.651078 (E_RNA) where: Base-Base interactions energy: -365.266 where: short stacking energy: -141.898 Base-Backbone interact. energy: 0.129 local terms energy: -174.514421 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -43.031 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: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -507.138905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.138905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.159475 (E_RNA) where: Base-Base interactions energy: -346.723 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.762 local terms energy: -159.674316 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -34.079 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -494.290804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.290804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.501105 (E_RNA) where: Base-Base interactions energy: -328.448 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.690 local terms energy: -165.363145 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -482.884481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.884481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.232074 (E_RNA) where: Base-Base interactions energy: -328.327 where: short stacking energy: -134.688 Base-Backbone interact. energy: 1.852 local terms energy: -156.757394 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -483.671715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.671715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.821919 (E_RNA) where: Base-Base interactions energy: -308.682 where: short stacking energy: -127.775 Base-Backbone interact. energy: -0.434 local terms energy: -176.706107 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 2.150 (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: 193 Temperature: 1.150000 Total energy: -441.860600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.860600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.898008 (E_RNA) where: Base-Base interactions energy: -289.507 where: short stacking energy: -130.759 Base-Backbone interact. energy: -0.640 local terms energy: -151.750601 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -37.134 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: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -412.913077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.913077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.286468 (E_RNA) where: Base-Base interactions energy: -250.945 where: short stacking energy: -106.125 Base-Backbone interact. energy: -0.948 local terms energy: -161.393607 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -28.287 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: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -421.693900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.693900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.145939 (E_RNA) where: Base-Base interactions energy: -271.247 where: short stacking energy: -110.028 Base-Backbone interact. energy: 0.888 local terms energy: -151.787575 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -29.843 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: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -385.486731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.486731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.214602 (E_RNA) where: Base-Base interactions energy: -254.242 where: short stacking energy: -98.297 Base-Backbone interact. energy: -0.008 local terms energy: -135.964900 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -368.969302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.969302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.178605 (E_RNA) where: Base-Base interactions energy: -253.439 where: short stacking energy: -97.900 Base-Backbone interact. energy: 1.103 local terms energy: -116.841905 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -26.192 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: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -545.738475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.738475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.972879 (E_RNA) where: Base-Base interactions energy: -366.873 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.522 local terms energy: -178.578563 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -44.124 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -528.363851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.363851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.611376 (E_RNA) where: Base-Base interactions energy: -348.747 where: short stacking energy: -143.277 Base-Backbone interact. energy: -1.246 local terms energy: -178.617769 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -41.183 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: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -503.855458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.855458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.180695 (E_RNA) where: Base-Base interactions energy: -338.643 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.229 local terms energy: -165.308902 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -469.083930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.083930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.173878 (E_RNA) where: Base-Base interactions energy: -318.318 where: short stacking energy: -132.833 Base-Backbone interact. energy: -0.441 local terms energy: -150.414464 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -32.597 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: 194 Temperature: 1.100000 Total energy: -494.929126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.929126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.938192 (E_RNA) where: Base-Base interactions energy: -337.875 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.238 local terms energy: -156.824583 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -39.484 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -420.611766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.611766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.887619 (E_RNA) where: Base-Base interactions energy: -271.558 where: short stacking energy: -110.602 Base-Backbone interact. energy: 1.199 local terms energy: -150.528959 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -407.433527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.433527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.887684 (E_RNA) where: Base-Base interactions energy: -282.468 where: short stacking energy: -112.849 Base-Backbone interact. energy: -0.061 local terms energy: -125.358748 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -20.441 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: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -408.582831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.582831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.781879 (E_RNA) where: Base-Base interactions energy: -271.155 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.505 local terms energy: -137.121244 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -23.698 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: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -391.527171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.527171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.425017 (E_RNA) where: Base-Base interactions energy: -257.227 where: short stacking energy: -106.534 Base-Backbone interact. energy: -0.482 local terms energy: -139.716279 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 5.898 (S_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: 194 Temperature: 1.350000 Total energy: -365.367780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.367780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.593940 (E_RNA) where: Base-Base interactions energy: -244.300 where: short stacking energy: -99.014 Base-Backbone interact. energy: 0.002 local terms energy: -121.295896 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -22.698 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: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -539.141414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.141414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.146624 (E_RNA) where: Base-Base interactions energy: -367.070 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.138 local terms energy: -171.938139 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -39.913 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: 195 Temperature: 0.950000 Total energy: -521.257316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.257316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.536281 (E_RNA) where: Base-Base interactions energy: -348.811 where: short stacking energy: -146.933 Base-Backbone interact. energy: -1.157 local terms energy: -171.568574 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -43.449 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: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -498.642775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.642775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.088778 (E_RNA) where: Base-Base interactions energy: -336.780 where: short stacking energy: -137.613 Base-Backbone interact. energy: -1.295 local terms energy: -161.013768 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -488.680391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.680391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.948254 (E_RNA) where: Base-Base interactions energy: -328.428 where: short stacking energy: -141.704 Base-Backbone interact. energy: -0.857 local terms energy: -159.663233 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -444.780852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.780852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.226580 (E_RNA) where: Base-Base interactions energy: -314.771 where: short stacking energy: -123.833 Base-Backbone interact. energy: -0.889 local terms energy: -129.566664 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -443.152911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.152911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.396807 (E_RNA) where: Base-Base interactions energy: -280.572 where: short stacking energy: -124.740 Base-Backbone interact. energy: -0.155 local terms energy: -162.670028 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -35.047 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -421.292602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.292602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.614663 (E_RNA) where: Base-Base interactions energy: -267.491 where: short stacking energy: -125.892 Base-Backbone interact. energy: 1.521 local terms energy: -155.645246 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -29.996 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: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -402.317204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.317204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.849490 (E_RNA) where: Base-Base interactions energy: -265.787 where: short stacking energy: -111.768 Base-Backbone interact. energy: 0.742 local terms energy: -142.804592 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 5.532 (S_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: 195 Temperature: 1.300000 Total energy: -399.116186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.116186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.447602 (E_RNA) where: Base-Base interactions energy: -266.660 where: short stacking energy: -109.368 Base-Backbone interact. energy: 0.139 local terms energy: -132.926001 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -27.551 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: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -400.473038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.473038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.958095 (E_RNA) where: Base-Base interactions energy: -258.757 where: short stacking energy: -119.606 Base-Backbone interact. energy: 0.414 local terms energy: -143.615031 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -543.151218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.151218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.455045 (E_RNA) where: Base-Base interactions energy: -363.879 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.422 local terms energy: -179.153823 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -43.208 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -519.667482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.667482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.055342 (E_RNA) where: Base-Base interactions energy: -357.222 where: short stacking energy: -141.733 Base-Backbone interact. energy: 1.060 local terms energy: -163.893306 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -511.180858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.180858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.572656 (E_RNA) where: Base-Base interactions energy: -356.049 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.639 local terms energy: -154.885576 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -35.851 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -481.495786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.495786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.710074 (E_RNA) where: Base-Base interactions energy: -339.361 where: short stacking energy: -130.324 Base-Backbone interact. energy: -0.585 local terms energy: -141.763840 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -25.778 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: 196 Temperature: 1.100000 Total energy: -459.264605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.264605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.628060 (E_RNA) where: Base-Base interactions energy: -299.900 where: short stacking energy: -148.142 Base-Backbone interact. energy: 0.454 local terms energy: -160.182333 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -41.407 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: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -463.868965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.868965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.221680 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -124.218 Base-Backbone interact. energy: -0.534 local terms energy: -141.237309 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -27.181 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: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -426.772690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.772690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.201646 (E_RNA) where: Base-Base interactions energy: -278.393 where: short stacking energy: -128.457 Base-Backbone interact. energy: -0.310 local terms energy: -156.499139 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 8.429 (S_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: 196 Temperature: 1.250000 Total energy: -403.949259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.949259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.322157 (E_RNA) where: Base-Base interactions energy: -259.456 where: short stacking energy: -116.326 Base-Backbone interact. energy: -1.447 local terms energy: -143.419183 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -28.636 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: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -417.372989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.372989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.631637 (E_RNA) where: Base-Base interactions energy: -287.189 where: short stacking energy: -122.764 Base-Backbone interact. energy: 0.676 local terms energy: -131.119443 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -380.798331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.798331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.498021 (E_RNA) where: Base-Base interactions energy: -251.183 where: short stacking energy: -103.475 Base-Backbone interact. energy: -0.291 local terms energy: -131.023957 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -537.423639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.423639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.873142 (E_RNA) where: Base-Base interactions energy: -357.700 where: short stacking energy: -149.616 Base-Backbone interact. energy: -1.425 local terms energy: -178.748089 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -512.851725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.851725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.108383 (E_RNA) where: Base-Base interactions energy: -349.202 where: short stacking energy: -137.243 Base-Backbone interact. energy: -1.505 local terms energy: -162.401236 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -33.211 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: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -502.854419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.854419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.085971 (E_RNA) where: Base-Base interactions energy: -346.901 where: short stacking energy: -144.794 Base-Backbone interact. energy: -1.146 local terms energy: -155.038707 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -30.996 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -485.361030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.361030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.437900 (E_RNA) where: Base-Base interactions energy: -338.351 where: short stacking energy: -133.987 Base-Backbone interact. energy: 0.503 local terms energy: -147.589498 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -33.522 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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -440.639312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.639312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.908092 (E_RNA) where: Base-Base interactions energy: -274.963 where: short stacking energy: -122.993 Base-Backbone interact. energy: -3.003 local terms energy: -162.941674 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -31.377 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: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -423.670534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.670534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.399845 (E_RNA) where: Base-Base interactions energy: -278.757 where: short stacking energy: -133.881 Base-Backbone interact. energy: 1.020 local terms energy: -152.663563 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 6.729 (S_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: 197 Temperature: 1.200000 Total energy: -414.273294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.273294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.541972 (E_RNA) where: Base-Base interactions energy: -282.568 where: short stacking energy: -110.640 Base-Backbone interact. energy: 0.708 local terms energy: -132.682106 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -19.203 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: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -410.136224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.136224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.234914 (E_RNA) where: Base-Base interactions energy: -262.069 where: short stacking energy: -119.188 Base-Backbone interact. energy: -0.517 local terms energy: -154.649505 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 7.099 (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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -394.310883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.310883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.599908 (E_RNA) where: Base-Base interactions energy: -259.102 where: short stacking energy: -106.754 Base-Backbone interact. energy: -0.394 local terms energy: -135.103987 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -33.462 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -378.726830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.726830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.375470 (E_RNA) where: Base-Base interactions energy: -256.365 where: short stacking energy: -109.769 Base-Backbone interact. energy: 0.422 local terms energy: -123.431765 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -25.021 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: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -549.865205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.865205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.335927 (E_RNA) where: Base-Base interactions energy: -375.368 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.763 local terms energy: -174.205345 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -45.009 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: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -516.416211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.416211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.480527 (E_RNA) where: Base-Base interactions energy: -349.771 where: short stacking energy: -143.397 Base-Backbone interact. energy: -1.544 local terms energy: -165.165246 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -34.496 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: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -526.316087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.316087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.862123 (E_RNA) where: Base-Base interactions energy: -367.343 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.513 local terms energy: -159.005853 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -472.414114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.414114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.913601 (E_RNA) where: Base-Base interactions energy: -311.884 where: short stacking energy: -134.983 Base-Backbone interact. energy: 2.823 local terms energy: -163.852957 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -451.318962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.318962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.402105 (E_RNA) where: Base-Base interactions energy: -297.606 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.314 local terms energy: -159.481916 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 6.083 (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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -441.206983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.206983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.682441 (E_RNA) where: Base-Base interactions energy: -293.381 where: short stacking energy: -115.255 Base-Backbone interact. energy: -0.910 local terms energy: -147.391558 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -23.382 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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -422.327643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.327643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.878707 (E_RNA) where: Base-Base interactions energy: -269.990 where: short stacking energy: -119.863 Base-Backbone interact. energy: -0.133 local terms energy: -153.756442 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -437.600987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.600987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.919899 (E_RNA) where: Base-Base interactions energy: -293.271 where: short stacking energy: -134.427 Base-Backbone interact. energy: -1.101 local terms energy: -148.548404 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 5.319 (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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -389.036638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.036638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.241230 (E_RNA) where: Base-Base interactions energy: -255.012 where: short stacking energy: -112.096 Base-Backbone interact. energy: -0.949 local terms energy: -134.280807 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -370.443929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.443929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.602433 (E_RNA) where: Base-Base interactions energy: -252.402 where: short stacking energy: -100.277 Base-Backbone interact. energy: -0.841 local terms energy: -117.359616 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -18.567 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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -541.046533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.046533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.099014 (E_RNA) where: Base-Base interactions energy: -360.177 where: short stacking energy: -154.863 Base-Backbone interact. energy: -1.998 local terms energy: -178.923555 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -43.513 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -537.027656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.027656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.535565 (E_RNA) where: Base-Base interactions energy: -363.186 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.546 local terms energy: -173.803857 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -503.075408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.075408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.388207 (E_RNA) where: Base-Base interactions energy: -339.800 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.469 local terms energy: -163.119927 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -37.153 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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -465.842306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.842306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.849101 (E_RNA) where: Base-Base interactions energy: -317.298 where: short stacking energy: -124.653 Base-Backbone interact. energy: -0.323 local terms energy: -148.228273 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -29.032 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: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -482.637301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.637301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.074702 (E_RNA) where: Base-Base interactions energy: -332.799 where: short stacking energy: -140.986 Base-Backbone interact. energy: -1.756 local terms energy: -153.519385 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -429.192341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.192341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.561012 (E_RNA) where: Base-Base interactions energy: -282.679 where: short stacking energy: -128.682 Base-Backbone interact. energy: -0.454 local terms energy: -146.427293 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -32.177 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -413.953314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.953314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.280133 (E_RNA) where: Base-Base interactions energy: -272.752 where: short stacking energy: -116.136 Base-Backbone interact. energy: -0.513 local terms energy: -141.015485 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -415.854323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.854323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.600077 (E_RNA) where: Base-Base interactions energy: -281.394 where: short stacking energy: -131.128 Base-Backbone interact. energy: -0.252 local terms energy: -140.953852 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -394.519211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.519211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.361018 (E_RNA) where: Base-Base interactions energy: -242.232 where: short stacking energy: -112.016 Base-Backbone interact. energy: -1.616 local terms energy: -151.512697 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -372.614590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.614590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.256281 (E_RNA) where: Base-Base interactions energy: -242.026 where: short stacking energy: -96.517 Base-Backbone interact. energy: -0.149 local terms energy: -131.081482 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -556.306962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.306962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.734437 (E_RNA) where: Base-Base interactions energy: -381.270 where: short stacking energy: -147.268 Base-Backbone interact. energy: 0.627 local terms energy: -176.090998 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -42.532 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: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -521.418925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.418925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.564620 (E_RNA) where: Base-Base interactions energy: -343.867 where: short stacking energy: -152.986 Base-Backbone interact. energy: 0.231 local terms energy: -177.928294 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -42.838 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -498.535403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.535403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.962540 (E_RNA) where: Base-Base interactions energy: -336.751 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.800 local terms energy: -161.411979 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -34.119 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: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -473.587397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.587397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.101280 (E_RNA) where: Base-Base interactions energy: -314.995 where: short stacking energy: -126.484 Base-Backbone interact. energy: 0.111 local terms energy: -159.218120 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -31.889 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: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -465.211049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.211049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.821674 (E_RNA) where: Base-Base interactions energy: -314.819 where: short stacking energy: -136.505 Base-Backbone interact. energy: 0.625 local terms energy: -157.627650 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 6.611 (S_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: 200 Temperature: 1.150000 Total energy: -433.270162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.270162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.896174 (E_RNA) where: Base-Base interactions energy: -283.085 where: short stacking energy: -123.889 Base-Backbone interact. energy: 1.353 local terms energy: -152.163827 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -420.085825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.085825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.825706 (E_RNA) where: Base-Base interactions energy: -281.294 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.409 local terms energy: -144.122510 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -394.096937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.096937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.391024 (E_RNA) where: Base-Base interactions energy: -259.003 where: short stacking energy: -115.278 Base-Backbone interact. energy: -0.766 local terms energy: -134.621855 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -25.350 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: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -401.257359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.257359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.454608 (E_RNA) where: Base-Base interactions energy: -253.934 where: short stacking energy: -99.050 Base-Backbone interact. energy: 1.025 local terms energy: -148.545240 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -17.569 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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -367.544281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.544281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.292743 (E_RNA) where: Base-Base interactions energy: -244.172 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.470 local terms energy: -123.650475 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -538.957876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.957876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.957876 (E_RNA) where: Base-Base interactions energy: -379.293 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.417 local terms energy: -159.247376 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 0.950000 Total energy: -527.299353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.388435 (E_RNA) where: Base-Base interactions energy: -351.314 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.395 local terms energy: -175.679557 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.948 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -493.935957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.935957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.168860 (E_RNA) where: Base-Base interactions energy: -330.163 where: short stacking energy: -139.648 Base-Backbone interact. energy: -1.071 local terms energy: -162.935034 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -36.566 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: 201 Temperature: 1.050000 Total energy: -465.379119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.379119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.738843 (E_RNA) where: Base-Base interactions energy: -309.619 where: short stacking energy: -136.303 Base-Backbone interact. energy: -1.267 local terms energy: -154.853263 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -33.016 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -462.346250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.346250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.636750 (E_RNA) where: Base-Base interactions energy: -314.390 where: short stacking energy: -131.948 Base-Backbone interact. energy: -1.021 local terms energy: -155.225955 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 8.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -431.520860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.520860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.630962 (E_RNA) where: Base-Base interactions energy: -284.745 where: short stacking energy: -123.709 Base-Backbone interact. energy: -0.389 local terms energy: -146.497306 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -36.858 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -424.325327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.325327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.340414 (E_RNA) where: Base-Base interactions energy: -284.362 where: short stacking energy: -128.956 Base-Backbone interact. energy: -0.653 local terms energy: -145.325135 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 6.015 (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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -390.329329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.329329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.505391 (E_RNA) where: Base-Base interactions energy: -247.296 where: short stacking energy: -104.579 Base-Backbone interact. energy: -0.454 local terms energy: -142.755408 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -32.710 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: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -380.765509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.765509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.000729 (E_RNA) where: Base-Base interactions energy: -245.212 where: short stacking energy: -106.824 Base-Backbone interact. energy: -0.033 local terms energy: -135.755915 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -29.328 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: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -360.053989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.053989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.365344 (E_RNA) where: Base-Base interactions energy: -235.488 where: short stacking energy: -94.589 Base-Backbone interact. energy: -0.562 local terms energy: -124.315583 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -16.556 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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -535.840253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.840253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.933502 (E_RNA) where: Base-Base interactions energy: -370.440 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.612 local terms energy: -164.881774 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -42.896 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: 202 Temperature: 0.950000 Total energy: -534.424894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.424894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.148304 (E_RNA) where: Base-Base interactions energy: -364.329 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.974 local terms energy: -169.844966 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -504.550807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.550807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.909625 (E_RNA) where: Base-Base interactions energy: -339.309 where: short stacking energy: -135.177 Base-Backbone interact. energy: -0.249 local terms energy: -165.351285 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -33.644 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: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -466.558519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.558519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.937232 (E_RNA) where: Base-Base interactions energy: -312.762 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.921 local terms energy: -153.254374 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -474.949982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.949982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.079409 (E_RNA) where: Base-Base interactions energy: -327.175 where: short stacking energy: -132.404 Base-Backbone interact. energy: -0.449 local terms energy: -153.455036 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 6.129 (S_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: 202 Temperature: 1.150000 Total energy: -424.588546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.588546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.369539 (E_RNA) where: Base-Base interactions energy: -291.888 where: short stacking energy: -124.884 Base-Backbone interact. energy: -2.098 local terms energy: -131.383023 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -22.844 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: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -410.429253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.429253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.440317 (E_RNA) where: Base-Base interactions energy: -275.065 where: short stacking energy: -121.909 Base-Backbone interact. energy: 1.006 local terms energy: -143.380864 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 7.011 (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: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -426.588279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.588279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.706588 (E_RNA) where: Base-Base interactions energy: -271.246 where: short stacking energy: -117.678 Base-Backbone interact. energy: -0.370 local terms energy: -155.089763 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -30.337 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: 202 Temperature: 1.300000 Total energy: -387.343147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.343147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.244886 (E_RNA) where: Base-Base interactions energy: -262.737 where: short stacking energy: -107.866 Base-Backbone interact. energy: 0.353 local terms energy: -126.861109 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 1.902 (S_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: 202 Temperature: 1.350000 Total energy: -368.407704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.407704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.015505 (E_RNA) where: Base-Base interactions energy: -237.537 where: short stacking energy: -98.731 Base-Backbone interact. energy: -0.189 local terms energy: -131.289195 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -27.573 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: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -528.564916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.564916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.869042 (E_RNA) where: Base-Base interactions energy: -363.650 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.200 local terms energy: -165.019437 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -33.760 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: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -535.223786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.223786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.826955 (E_RNA) where: Base-Base interactions energy: -366.587 where: short stacking energy: -156.722 Base-Backbone interact. energy: 0.632 local terms energy: -169.872062 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -516.014114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.014114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.766108 (E_RNA) where: Base-Base interactions energy: -348.811 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.822 local terms energy: -167.133339 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -468.279323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.279323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.335458 (E_RNA) where: Base-Base interactions energy: -319.197 where: short stacking energy: -130.578 Base-Backbone interact. energy: -0.141 local terms energy: -154.997827 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 6.056 (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: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -456.909015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.909015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.348470 (E_RNA) where: Base-Base interactions energy: -297.742 where: short stacking energy: -136.681 Base-Backbone interact. energy: 1.260 local terms energy: -160.866512 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -432.000689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.000689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.553566 (E_RNA) where: Base-Base interactions energy: -294.567 where: short stacking energy: -130.645 Base-Backbone interact. energy: -1.163 local terms energy: -142.824115 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -398.584491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.584491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.267969 (E_RNA) where: Base-Base interactions energy: -269.642 where: short stacking energy: -101.218 Base-Backbone interact. energy: -1.519 local terms energy: -128.106422 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -403.617921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.617921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.951805 (E_RNA) where: Base-Base interactions energy: -269.614 where: short stacking energy: -113.067 Base-Backbone interact. energy: -0.910 local terms energy: -133.427169 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -27.823 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: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -402.812272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.812272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.622738 (E_RNA) where: Base-Base interactions energy: -255.220 where: short stacking energy: -110.465 Base-Backbone interact. energy: 0.869 local terms energy: -149.272197 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -374.723497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.723497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.432412 (E_RNA) where: Base-Base interactions energy: -246.494 where: short stacking energy: -101.474 Base-Backbone interact. energy: 1.106 local terms energy: -132.044476 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -547.748780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.748780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.919709 (E_RNA) where: Base-Base interactions energy: -369.877 where: short stacking energy: -150.185 Base-Backbone interact. energy: -1.795 local terms energy: -176.247158 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -39.493 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: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -535.477692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.477692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656662 (E_RNA) where: Base-Base interactions energy: -357.102 where: short stacking energy: -138.458 Base-Backbone interact. energy: -1.151 local terms energy: -177.403552 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -35.918 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: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -500.187274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.187274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.492511 (E_RNA) where: Base-Base interactions energy: -338.294 where: short stacking energy: -125.092 Base-Backbone interact. energy: -0.696 local terms energy: -161.502087 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -473.414454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.414454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.534866 (E_RNA) where: Base-Base interactions energy: -320.908 where: short stacking energy: -137.044 Base-Backbone interact. energy: -0.529 local terms energy: -158.098317 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -444.586611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.586611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.753661 (E_RNA) where: Base-Base interactions energy: -295.041 where: short stacking energy: -127.177 Base-Backbone interact. energy: 0.963 local terms energy: -150.676284 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -30.558 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: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -421.749993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.749993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.372731 (E_RNA) where: Base-Base interactions energy: -279.579 where: short stacking energy: -122.413 Base-Backbone interact. energy: 2.038 local terms energy: -150.831443 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -421.745262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.745262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.577391 (E_RNA) where: Base-Base interactions energy: -281.882 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.341 local terms energy: -140.354232 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -394.520423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.520423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.742483 (E_RNA) where: Base-Base interactions energy: -265.979 where: short stacking energy: -107.881 Base-Backbone interact. energy: 0.785 local terms energy: -129.548540 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -24.199 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -383.719563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.719563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.015451 (E_RNA) where: Base-Base interactions energy: -256.299 where: short stacking energy: -107.594 Base-Backbone interact. energy: 0.345 local terms energy: -128.060948 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -26.929 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: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -387.649647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.649647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.842994 (E_RNA) where: Base-Base interactions energy: -251.052 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.202 local terms energy: -137.588882 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 1.193 (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: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -530.923059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.923059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.997574 (E_RNA) where: Base-Base interactions energy: -370.551 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.920 local terms energy: -159.525818 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -37.823 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: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -548.923245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.112234 (E_RNA) where: Base-Base interactions energy: -376.990 where: short stacking energy: -159.765 Base-Backbone interact. energy: 0.135 local terms energy: -172.256889 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -489.981732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.981732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.112211 (E_RNA) where: Base-Base interactions energy: -332.280 where: short stacking energy: -138.690 Base-Backbone interact. energy: -0.887 local terms energy: -156.944287 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -35.807 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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -472.405017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.405017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.349472 (E_RNA) where: Base-Base interactions energy: -324.696 where: short stacking energy: -139.618 Base-Backbone interact. energy: -1.624 local terms energy: -152.029263 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 5.944 (S_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: 205 Temperature: 1.100000 Total energy: -451.986767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.986767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.177285 (E_RNA) where: Base-Base interactions energy: -315.095 where: short stacking energy: -134.710 Base-Backbone interact. energy: -0.648 local terms energy: -136.433818 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -34.365 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -424.081977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.081977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.446737 (E_RNA) where: Base-Base interactions energy: -282.169 where: short stacking energy: -122.186 Base-Backbone interact. energy: -0.839 local terms energy: -141.438109 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -27.981 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -427.583067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.583067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.217805 (E_RNA) where: Base-Base interactions energy: -277.378 where: short stacking energy: -132.493 Base-Backbone interact. energy: -2.478 local terms energy: -154.362498 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 6.635 (S_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: 205 Temperature: 1.250000 Total energy: -402.742898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.742898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.137401 (E_RNA) where: Base-Base interactions energy: -256.633 where: short stacking energy: -125.854 Base-Backbone interact. energy: -0.823 local terms energy: -145.680944 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -390.127757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.127757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.715449 (E_RNA) where: Base-Base interactions energy: -275.334 where: short stacking energy: -102.656 Base-Backbone interact. energy: 2.447 local terms energy: -117.828788 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -357.245487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.245487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.747798 (E_RNA) where: Base-Base interactions energy: -240.378 where: short stacking energy: -90.755 Base-Backbone interact. energy: 1.989 local terms energy: -119.358399 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -21.307 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: 206 Temperature: 0.900000 Total energy: -545.713143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.713143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.043400 (E_RNA) where: Base-Base interactions energy: -364.426 where: short stacking energy: -162.047 Base-Backbone interact. energy: -1.057 local terms energy: -180.561177 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -47.249 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: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -529.242460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.242460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.453583 (E_RNA) where: Base-Base interactions energy: -364.528 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.005 local terms energy: -164.920613 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -41.577 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -490.243665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.243665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.124347 (E_RNA) where: Base-Base interactions energy: -337.248 where: short stacking energy: -151.267 Base-Backbone interact. energy: -1.168 local terms energy: -158.707740 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -485.692440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.692440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.881947 (E_RNA) where: Base-Base interactions energy: -332.071 where: short stacking energy: -142.029 Base-Backbone interact. energy: -0.886 local terms energy: -152.924433 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -34.164 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: 206 Temperature: 1.100000 Total energy: -439.730149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.730149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.516444 (E_RNA) where: Base-Base interactions energy: -288.252 where: short stacking energy: -105.268 Base-Backbone interact. energy: 1.010 local terms energy: -153.273675 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -414.382436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.382436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.380923 (E_RNA) where: Base-Base interactions energy: -286.256 where: short stacking energy: -124.409 Base-Backbone interact. energy: -0.207 local terms energy: -128.918099 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.998 (S_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: 206 Temperature: 1.200000 Total energy: -419.516545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.516545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.818979 (E_RNA) where: Base-Base interactions energy: -273.733 where: short stacking energy: -125.903 Base-Backbone interact. energy: -0.048 local terms energy: -146.037610 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -29.630 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: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -414.813016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.813016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.739303 (E_RNA) where: Base-Base interactions energy: -295.132 where: short stacking energy: -121.731 Base-Backbone interact. energy: -0.677 local terms energy: -127.930489 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -384.947982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.947982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.287315 (E_RNA) where: Base-Base interactions energy: -260.508 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.689 local terms energy: -124.090767 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -375.956055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.956055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.240456 (E_RNA) where: Base-Base interactions energy: -257.599 where: short stacking energy: -105.154 Base-Backbone interact. energy: -1.016 local terms energy: -117.625452 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -23.450 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -562.922816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.922816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.766270 (E_RNA) where: Base-Base interactions energy: -386.476 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.748 local terms energy: -176.543192 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -536.974136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.974136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.161511 (E_RNA) where: Base-Base interactions energy: -369.329 where: short stacking energy: -154.958 Base-Backbone interact. energy: 0.456 local terms energy: -168.288164 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -41.607 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: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -494.601233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.601233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.077307 (E_RNA) where: Base-Base interactions energy: -328.488 where: short stacking energy: -142.169 Base-Backbone interact. energy: -0.556 local terms energy: -172.033975 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 6.476 (S_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: 207 Temperature: 1.050000 Total energy: -479.306261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.306261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.697576 (E_RNA) where: Base-Base interactions energy: -332.628 where: short stacking energy: -135.083 Base-Backbone interact. energy: -0.866 local terms energy: -146.203908 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -442.453164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.453164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.956155 (E_RNA) where: Base-Base interactions energy: -279.616 where: short stacking energy: -129.001 Base-Backbone interact. energy: 0.620 local terms energy: -163.960374 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -430.887473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.887473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.259749 (E_RNA) where: Base-Base interactions energy: -288.377 where: short stacking energy: -136.179 Base-Backbone interact. energy: 1.208 local terms energy: -144.090491 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -28.649 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: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -399.408051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.408051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.703836 (E_RNA) where: Base-Base interactions energy: -262.679 where: short stacking energy: -121.251 Base-Backbone interact. energy: 1.397 local terms energy: -138.422523 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -32.406 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -400.358558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.358558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.799763 (E_RNA) where: Base-Base interactions energy: -262.208 where: short stacking energy: -111.350 Base-Backbone interact. energy: -1.991 local terms energy: -142.600798 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -379.243681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.243681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.623661 (E_RNA) where: Base-Base interactions energy: -250.998 where: short stacking energy: -96.377 Base-Backbone interact. energy: -1.401 local terms energy: -127.224791 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -377.788328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.788328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.341611 (E_RNA) where: Base-Base interactions energy: -257.362 where: short stacking energy: -95.584 Base-Backbone interact. energy: -1.236 local terms energy: -119.744088 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -555.455454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.455454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.686188 (E_RNA) where: Base-Base interactions energy: -372.516 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.800 local terms energy: -182.370065 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -45.981 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: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -516.271863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.271863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.427214 (E_RNA) where: Base-Base interactions energy: -352.016 where: short stacking energy: -148.414 Base-Backbone interact. energy: -0.968 local terms energy: -163.442761 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -38.333 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: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -488.833203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.833203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.078819 (E_RNA) where: Base-Base interactions energy: -331.171 where: short stacking energy: -132.071 Base-Backbone interact. energy: 0.497 local terms energy: -158.405609 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -481.993922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.993922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.627767 (E_RNA) where: Base-Base interactions energy: -328.804 where: short stacking energy: -142.556 Base-Backbone interact. energy: -0.548 local terms energy: -158.275906 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 5.634 (S_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: 208 Temperature: 1.100000 Total energy: -437.089330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.089330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.288920 (E_RNA) where: Base-Base interactions energy: -294.368 where: short stacking energy: -138.154 Base-Backbone interact. energy: -0.730 local terms energy: -142.190444 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -34.202 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -439.339125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.339125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.312801 (E_RNA) where: Base-Base interactions energy: -287.097 where: short stacking energy: -136.589 Base-Backbone interact. energy: -1.207 local terms energy: -152.008046 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 0.974 (S_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: 208 Temperature: 1.200000 Total energy: -444.863680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.863680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.732269 (E_RNA) where: Base-Base interactions energy: -312.997 where: short stacking energy: -130.818 Base-Backbone interact. energy: 3.914 local terms energy: -143.648648 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 7.869 (S_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: -391.343704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.343704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.709219 (E_RNA) where: Base-Base interactions energy: -247.740 where: short stacking energy: -109.988 Base-Backbone interact. energy: 2.356 local terms energy: -146.325659 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -29.070 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -401.007865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.007865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.110697 (E_RNA) where: Base-Base interactions energy: -263.642 where: short stacking energy: -113.261 Base-Backbone interact. energy: -0.665 local terms energy: -137.804281 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -366.409998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.409998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.135559 (E_RNA) where: Base-Base interactions energy: -246.405 where: short stacking energy: -106.535 Base-Backbone interact. energy: 1.211 local terms energy: -121.941033 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -556.252128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.252128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471028 (E_RNA) where: Base-Base interactions energy: -376.382 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.492 local terms energy: -179.596927 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -42.328 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: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -517.786775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.786775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.035655 (E_RNA) where: Base-Base interactions energy: -350.737 where: short stacking energy: -144.954 Base-Backbone interact. energy: -0.393 local terms energy: -166.905825 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -42.603 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: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -499.224644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.224644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.357307 (E_RNA) where: Base-Base interactions energy: -344.826 where: short stacking energy: -147.417 Base-Backbone interact. energy: -1.254 local terms energy: -153.277500 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -28.157 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: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -494.220815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.220815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.571918 (E_RNA) where: Base-Base interactions energy: -326.764 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.518 local terms energy: -172.290038 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 5.351 (S_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: 209 Temperature: 1.100000 Total energy: -440.625638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.625638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.964658 (E_RNA) where: Base-Base interactions energy: -287.030 where: short stacking energy: -120.773 Base-Backbone interact. energy: -1.213 local terms energy: -152.721074 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -452.509396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.509396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.254019 (E_RNA) where: Base-Base interactions energy: -311.683 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.817 local terms energy: -147.753896 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 7.745 (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: 209 Temperature: 1.200000 Total energy: -420.064437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.064437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.217143 (E_RNA) where: Base-Base interactions energy: -272.322 where: short stacking energy: -119.970 Base-Backbone interact. energy: 0.875 local terms energy: -148.770393 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -27.083 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: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -421.086290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.086290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.318094 (E_RNA) where: Base-Base interactions energy: -279.221 where: short stacking energy: -125.127 Base-Backbone interact. energy: 1.241 local terms energy: -144.338321 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -411.326658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.326658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.350833 (E_RNA) where: Base-Base interactions energy: -275.005 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.635 local terms energy: -136.710100 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -366.532283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.532283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.201117 (E_RNA) where: Base-Base interactions energy: -234.519 where: short stacking energy: -97.510 Base-Backbone interact. energy: 0.628 local terms energy: -133.309770 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -553.117815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.117815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.275738 (E_RNA) where: Base-Base interactions energy: -372.857 where: short stacking energy: -162.889 Base-Backbone interact. energy: -1.970 local terms energy: -178.449285 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -47.788 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: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -508.493152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.493152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.045212 (E_RNA) where: Base-Base interactions energy: -349.497 where: short stacking energy: -137.661 Base-Backbone interact. energy: -0.167 local terms energy: -159.380918 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -476.809127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.809127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.471025 (E_RNA) where: Base-Base interactions energy: -334.450 where: short stacking energy: -147.397 Base-Backbone interact. energy: 0.753 local terms energy: -148.774305 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 5.662 (S_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: 210 Temperature: 1.050000 Total energy: -494.321214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.321214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.893386 (E_RNA) where: Base-Base interactions energy: -351.872 where: short stacking energy: -148.227 Base-Backbone interact. energy: -2.055 local terms energy: -140.966482 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -445.781152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.781152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.179368 (E_RNA) where: Base-Base interactions energy: -293.888 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.779 local terms energy: -151.512425 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -24.421 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: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -422.370160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.370160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.844512 (E_RNA) where: Base-Base interactions energy: -278.508 where: short stacking energy: -126.035 Base-Backbone interact. energy: -0.612 local terms energy: -150.724017 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -424.882877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.882877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.029883 (E_RNA) where: Base-Base interactions energy: -279.718 where: short stacking energy: -123.200 Base-Backbone interact. energy: -0.588 local terms energy: -144.724347 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -27.775 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: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -419.059463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.059463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.120792 (E_RNA) where: Base-Base interactions energy: -276.068 where: short stacking energy: -124.407 Base-Backbone interact. energy: -0.714 local terms energy: -142.339429 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -402.764262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.764262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870100 (E_RNA) where: Base-Base interactions energy: -287.289 where: short stacking energy: -118.374 Base-Backbone interact. energy: -1.187 local terms energy: -114.394661 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -388.160451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.160451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.332125 (E_RNA) where: Base-Base interactions energy: -257.372 where: short stacking energy: -100.911 Base-Backbone interact. energy: -0.553 local terms energy: -130.407187 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -24.622 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: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -532.991030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.991030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.102775 (E_RNA) where: Base-Base interactions energy: -360.895 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.384 local terms energy: -171.823748 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -40.635 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: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -524.797347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.797347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.612811 (E_RNA) where: Base-Base interactions energy: -344.382 where: short stacking energy: -155.440 Base-Backbone interact. energy: -1.107 local terms energy: -185.124002 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -496.628760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.628760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.944133 (E_RNA) where: Base-Base interactions energy: -346.639 where: short stacking energy: -144.030 Base-Backbone interact. energy: -0.388 local terms energy: -149.917099 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -478.338493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.338493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.553012 (E_RNA) where: Base-Base interactions energy: -324.099 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.839 local terms energy: -153.614249 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -34.538 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: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -434.980002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.980002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.617841 (E_RNA) where: Base-Base interactions energy: -281.929 where: short stacking energy: -120.846 Base-Backbone interact. energy: -0.345 local terms energy: -153.343647 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -436.462493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.462493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.911667 (E_RNA) where: Base-Base interactions energy: -300.434 where: short stacking energy: -142.511 Base-Backbone interact. energy: -0.103 local terms energy: -144.375376 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -416.834820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.834820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.623635 (E_RNA) where: Base-Base interactions energy: -277.960 where: short stacking energy: -116.145 Base-Backbone interact. energy: 0.660 local terms energy: -140.324000 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -411.892929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.892929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.485255 (E_RNA) where: Base-Base interactions energy: -278.194 where: short stacking energy: -116.083 Base-Backbone interact. energy: -2.708 local terms energy: -131.582551 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -394.331511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.331511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.552245 (E_RNA) where: Base-Base interactions energy: -246.735 where: short stacking energy: -95.812 Base-Backbone interact. energy: -0.520 local terms energy: -147.296897 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -22.469 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: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -367.079899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.079899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.237367 (E_RNA) where: Base-Base interactions energy: -243.603 where: short stacking energy: -98.557 Base-Backbone interact. energy: -0.445 local terms energy: -123.189443 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -15.376 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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -527.702868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.702868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.578234 (E_RNA) where: Base-Base interactions energy: -357.500 where: short stacking energy: -163.040 Base-Backbone interact. energy: 0.196 local terms energy: -173.274398 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 2.875 (S_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: 212 Temperature: 0.950000 Total energy: -514.811722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.811722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.872169 (E_RNA) where: Base-Base interactions energy: -355.427 where: short stacking energy: -152.026 Base-Backbone interact. energy: -1.181 local terms energy: -164.264701 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 6.060 (S_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: 212 Temperature: 1.000000 Total energy: -487.516359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.516359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.721036 (E_RNA) where: Base-Base interactions energy: -328.323 where: short stacking energy: -148.555 Base-Backbone interact. energy: -0.345 local terms energy: -159.053233 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -35.621 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: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -488.627957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.627957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.946698 (E_RNA) where: Base-Base interactions energy: -327.352 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.721 local terms energy: -160.873710 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -39.806 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: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -460.006795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.006795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.430266 (E_RNA) where: Base-Base interactions energy: -302.466 where: short stacking energy: -138.959 Base-Backbone interact. energy: 1.494 local terms energy: -167.458758 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -440.388434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.388434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.632555 (E_RNA) where: Base-Base interactions energy: -281.096 where: short stacking energy: -110.697 Base-Backbone interact. energy: -0.758 local terms energy: -158.777690 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -28.402 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: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -426.660428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.660428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.020182 (E_RNA) where: Base-Base interactions energy: -273.376 where: short stacking energy: -119.646 Base-Backbone interact. energy: -0.865 local terms energy: -152.779107 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -35.479 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: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -391.783978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.783978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.014619 (E_RNA) where: Base-Base interactions energy: -254.547 where: short stacking energy: -117.446 Base-Backbone interact. energy: -1.255 local terms energy: -137.212795 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -379.084181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.084181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.576526 (E_RNA) where: Base-Base interactions energy: -241.591 where: short stacking energy: -103.736 Base-Backbone interact. energy: 0.271 local terms energy: -138.256518 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -360.208183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.208183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.494957 (E_RNA) where: Base-Base interactions energy: -239.267 where: short stacking energy: -98.023 Base-Backbone interact. energy: -0.259 local terms energy: -120.968928 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -24.306 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -539.933372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.933372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.563433 (E_RNA) where: Base-Base interactions energy: -356.977 where: short stacking energy: -159.962 Base-Backbone interact. energy: -1.011 local terms energy: -182.576227 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -510.594875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.594875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.933850 (E_RNA) where: Base-Base interactions energy: -334.857 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.427 local terms energy: -181.650100 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -487.140813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.140813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.527807 (E_RNA) where: Base-Base interactions energy: -331.818 where: short stacking energy: -136.468 Base-Backbone interact. energy: 2.349 local terms energy: -158.058678 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -477.875348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.875348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.112875 (E_RNA) where: Base-Base interactions energy: -317.385 where: short stacking energy: -130.673 Base-Backbone interact. energy: -0.841 local terms energy: -159.886492 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -452.358940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.358940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.516591 (E_RNA) where: Base-Base interactions energy: -303.048 where: short stacking energy: -144.920 Base-Backbone interact. energy: -0.789 local terms energy: -153.679871 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 5.158 (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: 213 Temperature: 1.150000 Total energy: -418.009039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.009039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.292648 (E_RNA) where: Base-Base interactions energy: -285.494 where: short stacking energy: -118.267 Base-Backbone interact. energy: 0.568 local terms energy: -133.366672 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -28.327 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: 213 Temperature: 1.200000 Total energy: -427.133723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.133723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.761006 (E_RNA) where: Base-Base interactions energy: -287.375 where: short stacking energy: -119.138 Base-Backbone interact. energy: -0.793 local terms energy: -139.592560 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -389.820480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.820480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.982010 (E_RNA) where: Base-Base interactions energy: -264.259 where: short stacking energy: -115.777 Base-Backbone interact. energy: 1.254 local terms energy: -126.976247 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -406.718174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.718174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.939184 (E_RNA) where: Base-Base interactions energy: -270.361 where: short stacking energy: -109.357 Base-Backbone interact. energy: -0.617 local terms energy: -135.960775 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -26.453 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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -353.864906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.864906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.852387 (E_RNA) where: Base-Base interactions energy: -220.632 where: short stacking energy: -92.203 Base-Backbone interact. energy: -3.106 local terms energy: -132.115067 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -538.855216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.855216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.251611 (E_RNA) where: Base-Base interactions energy: -370.697 where: short stacking energy: -158.897 Base-Backbone interact. energy: -1.074 local terms energy: -167.481177 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -45.898 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: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -513.523563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.523563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.033933 (E_RNA) where: Base-Base interactions energy: -351.237 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.320 local terms energy: -168.477055 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -493.385883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.385883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.556882 (E_RNA) where: Base-Base interactions energy: -327.822 where: short stacking energy: -138.209 Base-Backbone interact. energy: -0.646 local terms energy: -165.089119 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -478.840091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.840091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.192470 (E_RNA) where: Base-Base interactions energy: -325.994 where: short stacking energy: -127.110 Base-Backbone interact. energy: -0.700 local terms energy: -152.498492 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -438.970501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.970501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.207724 (E_RNA) where: Base-Base interactions energy: -303.413 where: short stacking energy: -140.571 Base-Backbone interact. energy: -0.794 local terms energy: -135.000268 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -41.114 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: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -444.201152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.201152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.342403 (E_RNA) where: Base-Base interactions energy: -282.235 where: short stacking energy: -135.995 Base-Backbone interact. energy: -0.305 local terms energy: -167.802524 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 6.141 (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: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -410.705609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.705609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.944711 (E_RNA) where: Base-Base interactions energy: -267.848 where: short stacking energy: -114.666 Base-Backbone interact. energy: 0.272 local terms energy: -143.368470 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -31.222 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: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -401.161677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.161677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.525036 (E_RNA) where: Base-Base interactions energy: -258.267 where: short stacking energy: -109.438 Base-Backbone interact. energy: -0.666 local terms energy: -142.591821 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -26.526 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: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -363.192504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.192504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.346185 (E_RNA) where: Base-Base interactions energy: -246.950 where: short stacking energy: -103.016 Base-Backbone interact. energy: -0.862 local terms energy: -116.533817 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -364.751744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.751744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.227618 (E_RNA) where: Base-Base interactions energy: -238.008 where: short stacking energy: -96.696 Base-Backbone interact. energy: -1.169 local terms energy: -126.049932 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -541.894733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.894733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.507030 (E_RNA) where: Base-Base interactions energy: -367.390 where: short stacking energy: -160.063 Base-Backbone interact. energy: 2.303 local terms energy: -177.419727 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -500.887932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.887932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.399632 (E_RNA) where: Base-Base interactions energy: -346.231 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.075 local terms energy: -161.093577 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 6.512 (S_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: 215 Temperature: 1.000000 Total energy: -510.724112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.724112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.998941 (E_RNA) where: Base-Base interactions energy: -351.537 where: short stacking energy: -143.895 Base-Backbone interact. energy: -1.370 local terms energy: -158.091779 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -31.241 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: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -451.939753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.939753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.305822 (E_RNA) where: Base-Base interactions energy: -304.006 where: short stacking energy: -133.788 Base-Backbone interact. energy: 0.658 local terms energy: -148.957721 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -39.049 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: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -437.664355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.664355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.716698 (E_RNA) where: Base-Base interactions energy: -297.575 where: short stacking energy: -115.628 Base-Backbone interact. energy: -1.849 local terms energy: -138.292779 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -30.296 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: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -419.381934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.381934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.743171 (E_RNA) where: Base-Base interactions energy: -274.770 where: short stacking energy: -122.925 Base-Backbone interact. energy: -0.289 local terms energy: -144.684024 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -423.817454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.817454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.395314 (E_RNA) where: Base-Base interactions energy: -272.992 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.684 local terms energy: -156.719700 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -381.720612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.720612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.120592 (E_RNA) where: Base-Base interactions energy: -253.705 where: short stacking energy: -119.204 Base-Backbone interact. energy: 0.391 local terms energy: -128.806248 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -375.611519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.611519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.005292 (E_RNA) where: Base-Base interactions energy: -263.734 where: short stacking energy: -104.103 Base-Backbone interact. energy: 0.484 local terms energy: -112.755314 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -18.437 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: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -370.014845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.014845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.401981 (E_RNA) where: Base-Base interactions energy: -246.332 where: short stacking energy: -108.810 Base-Backbone interact. energy: -0.187 local terms energy: -123.883456 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -550.796244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.796244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.858711 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.902 local terms energy: -185.551015 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -48.477 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: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -521.831761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.831761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.305290 (E_RNA) where: Base-Base interactions energy: -336.681 where: short stacking energy: -148.329 Base-Backbone interact. energy: -1.351 local terms energy: -192.273253 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 8.474 (S_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: 216 Temperature: 1.000000 Total energy: -507.994366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.994366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.211431 (E_RNA) where: Base-Base interactions energy: -344.792 where: short stacking energy: -143.326 Base-Backbone interact. energy: -1.756 local terms energy: -161.663346 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -33.330 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -465.419363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.419363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.718440 (E_RNA) where: Base-Base interactions energy: -306.140 where: short stacking energy: -138.566 Base-Backbone interact. energy: 1.357 local terms energy: -160.935970 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -32.260 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: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -425.534776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.534776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.241565 (E_RNA) where: Base-Base interactions energy: -283.620 where: short stacking energy: -128.741 Base-Backbone interact. energy: -1.242 local terms energy: -141.379997 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -451.389202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.389202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.489352 (E_RNA) where: Base-Base interactions energy: -308.774 where: short stacking energy: -135.250 Base-Backbone interact. energy: -0.771 local terms energy: -141.944225 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -33.816 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: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -402.398292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.398292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.503967 (E_RNA) where: Base-Base interactions energy: -271.958 where: short stacking energy: -112.991 Base-Backbone interact. energy: 1.539 local terms energy: -132.084810 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -421.704320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.704320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.405964 (E_RNA) where: Base-Base interactions energy: -271.528 where: short stacking energy: -122.463 Base-Backbone interact. energy: 0.123 local terms energy: -156.000647 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 5.702 (S_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: 216 Temperature: 1.300000 Total energy: -352.117671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.117671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.581327 (E_RNA) where: Base-Base interactions energy: -232.113 where: short stacking energy: -91.692 Base-Backbone interact. energy: -1.035 local terms energy: -120.433242 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -372.782869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.782869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.215365 (E_RNA) where: Base-Base interactions energy: -237.564 where: short stacking energy: -97.553 Base-Backbone interact. energy: 0.625 local terms energy: -136.276761 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -19.241 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -537.423635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.423635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.534952 (E_RNA) where: Base-Base interactions energy: -347.111 where: short stacking energy: -161.214 Base-Backbone interact. energy: -1.112 local terms energy: -189.312098 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -43.396 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: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -511.129901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.129901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.269688 (E_RNA) where: Base-Base interactions energy: -353.971 where: short stacking energy: -157.703 Base-Backbone interact. energy: 1.936 local terms energy: -159.234472 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -38.009 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: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -490.707602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.707602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.752658 (E_RNA) where: Base-Base interactions energy: -347.957 where: short stacking energy: -140.014 Base-Backbone interact. energy: 0.117 local terms energy: -148.912569 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 6.045 (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: 217 Temperature: 1.050000 Total energy: -469.726725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.726725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.024182 (E_RNA) where: Base-Base interactions energy: -314.848 where: short stacking energy: -139.197 Base-Backbone interact. energy: 0.457 local terms energy: -155.633865 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -442.523169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.523169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.942513 (E_RNA) where: Base-Base interactions energy: -288.231 where: short stacking energy: -137.925 Base-Backbone interact. energy: -1.523 local terms energy: -153.188106 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -415.508544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.508544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.315202 (E_RNA) where: Base-Base interactions energy: -265.188 where: short stacking energy: -117.087 Base-Backbone interact. energy: -0.351 local terms energy: -150.776395 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -421.994898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.994898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.036920 (E_RNA) where: Base-Base interactions energy: -281.253 where: short stacking energy: -117.525 Base-Backbone interact. energy: 0.781 local terms energy: -141.565100 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -27.937 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -402.907889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.907889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.357667 (E_RNA) where: Base-Base interactions energy: -278.081 where: short stacking energy: -121.339 Base-Backbone interact. energy: -0.868 local terms energy: -131.408162 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -366.363393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.363393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.606214 (E_RNA) where: Base-Base interactions energy: -234.421 where: short stacking energy: -89.287 Base-Backbone interact. energy: -1.183 local terms energy: -133.002630 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -376.289708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.289708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.928226 (E_RNA) where: Base-Base interactions energy: -256.336 where: short stacking energy: -104.599 Base-Backbone interact. energy: 0.730 local terms energy: -121.322098 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -520.547742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.547742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.311249 (E_RNA) where: Base-Base interactions energy: -348.429 where: short stacking energy: -140.133 Base-Backbone interact. energy: -0.164 local terms energy: -172.717441 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -529.116164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.116164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.584534 (E_RNA) where: Base-Base interactions energy: -352.205 where: short stacking energy: -150.001 Base-Backbone interact. energy: -1.133 local terms energy: -176.246117 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -512.877736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.877736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.758667 (E_RNA) where: Base-Base interactions energy: -350.061 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.771 local terms energy: -167.926262 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -467.006467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.006467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.403673 (E_RNA) where: Base-Base interactions energy: -318.717 where: short stacking energy: -142.858 Base-Backbone interact. energy: -0.152 local terms energy: -148.534743 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -444.221028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.221028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.465367 (E_RNA) where: Base-Base interactions energy: -301.434 where: short stacking energy: -138.806 Base-Backbone interact. energy: -0.251 local terms energy: -142.780927 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -407.399066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.399066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.512061 (E_RNA) where: Base-Base interactions energy: -272.479 where: short stacking energy: -111.049 Base-Backbone interact. energy: -1.897 local terms energy: -133.135532 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -24.170 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: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -415.913569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.913569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.089094 (E_RNA) where: Base-Base interactions energy: -263.213 where: short stacking energy: -112.419 Base-Backbone interact. energy: 1.656 local terms energy: -154.531968 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -31.750 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -401.325356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.325356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.590325 (E_RNA) where: Base-Base interactions energy: -264.076 where: short stacking energy: -115.276 Base-Backbone interact. energy: 0.950 local terms energy: -146.463598 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 8.265 (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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -402.227021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.227021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.879038 (E_RNA) where: Base-Base interactions energy: -275.110 where: short stacking energy: -118.225 Base-Backbone interact. energy: 0.981 local terms energy: -128.749322 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -1.903 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -306.515743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.515743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.159201 (E_RNA) where: Base-Base interactions energy: -207.360 where: short stacking energy: -92.539 Base-Backbone interact. energy: -0.929 local terms energy: -103.869774 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -514.655909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.655909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.680714 (E_RNA) where: Base-Base interactions energy: -350.973 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.614 local terms energy: -163.093805 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -36.908 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: 219 Temperature: 0.950000 Total energy: -534.471575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.471575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.653488 (E_RNA) where: Base-Base interactions energy: -357.437 where: short stacking energy: -154.238 Base-Backbone interact. energy: 1.280 local terms energy: -178.496505 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -45.309 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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -514.166991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.166991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.121933 (E_RNA) where: Base-Base interactions energy: -350.453 where: short stacking energy: -140.772 Base-Backbone interact. energy: -0.734 local terms energy: -168.934553 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -456.771919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.771919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.180935 (E_RNA) where: Base-Base interactions energy: -291.356 where: short stacking energy: -114.715 Base-Backbone interact. energy: -1.122 local terms energy: -164.702443 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -34.962 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: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -434.645797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.645797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.012886 (E_RNA) where: Base-Base interactions energy: -286.891 where: short stacking energy: -126.514 Base-Backbone interact. energy: -0.789 local terms energy: -147.333154 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -35.933 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -428.676326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.676326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.329963 (E_RNA) where: Base-Base interactions energy: -277.392 where: short stacking energy: -113.743 Base-Backbone interact. energy: -1.787 local terms energy: -150.151650 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -415.137503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.137503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.586884 (E_RNA) where: Base-Base interactions energy: -282.140 where: short stacking energy: -134.392 Base-Backbone interact. energy: -0.652 local terms energy: -132.794890 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -26.522 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -402.588577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.588577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.581890 (E_RNA) where: Base-Base interactions energy: -265.674 where: short stacking energy: -113.941 Base-Backbone interact. energy: 2.850 local terms energy: -144.757612 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 4.993 (S_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: 219 Temperature: 1.300000 Total energy: -405.817180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.817180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.102312 (E_RNA) where: Base-Base interactions energy: -266.541 where: short stacking energy: -106.701 Base-Backbone interact. energy: 3.485 local terms energy: -143.046698 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -325.733843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.733843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.274373 (E_RNA) where: Base-Base interactions energy: -228.116 where: short stacking energy: -86.124 Base-Backbone interact. energy: 2.919 local terms energy: -101.077517 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -548.309071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.309071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.395186 (E_RNA) where: Base-Base interactions energy: -370.547 where: short stacking energy: -176.733 Base-Backbone interact. energy: 0.116 local terms energy: -177.964311 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.736 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: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -494.054914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.054914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.083556 (E_RNA) where: Base-Base interactions energy: -341.926 where: short stacking energy: -131.609 Base-Backbone interact. energy: -0.718 local terms energy: -151.439151 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -33.434 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: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -497.536505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.536505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.533098 (E_RNA) where: Base-Base interactions energy: -329.145 where: short stacking energy: -147.375 Base-Backbone interact. energy: 0.465 local terms energy: -174.852432 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -475.569411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.569411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.997093 (E_RNA) where: Base-Base interactions energy: -309.578 where: short stacking energy: -138.586 Base-Backbone interact. energy: -0.514 local terms energy: -165.904960 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -470.738191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.738191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.844930 (E_RNA) where: Base-Base interactions energy: -323.604 where: short stacking energy: -116.994 Base-Backbone interact. energy: 0.060 local terms energy: -147.300890 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -32.355 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: 220 Temperature: 1.150000 Total energy: -413.606829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.606829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.069572 (E_RNA) where: Base-Base interactions energy: -263.665 where: short stacking energy: -114.399 Base-Backbone interact. energy: 0.417 local terms energy: -150.821535 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -27.856 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -416.038843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.038843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.612473 (E_RNA) where: Base-Base interactions energy: -269.620 where: short stacking energy: -117.065 Base-Backbone interact. energy: 0.275 local terms energy: -152.267297 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -34.867 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: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -397.833933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.833933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.107563 (E_RNA) where: Base-Base interactions energy: -252.733 where: short stacking energy: -120.541 Base-Backbone interact. energy: -0.185 local terms energy: -145.189718 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -396.066328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.066328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.469250 (E_RNA) where: Base-Base interactions energy: -264.964 where: short stacking energy: -108.314 Base-Backbone interact. energy: 0.722 local terms energy: -132.227044 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -352.680257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.680257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.346671 (E_RNA) where: Base-Base interactions energy: -242.505 where: short stacking energy: -97.774 Base-Backbone interact. energy: -3.249 local terms energy: -107.592535 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -549.219207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.219207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.542738 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -156.878 Base-Backbone interact. energy: -1.151 local terms energy: -187.180854 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -50.203 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: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -491.380229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.380229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.624072 (E_RNA) where: Base-Base interactions energy: -336.854 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.846 local terms energy: -153.924307 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -31.227 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: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -493.659730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.659730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.411873 (E_RNA) where: Base-Base interactions energy: -340.552 where: short stacking energy: -147.722 Base-Backbone interact. energy: -1.901 local terms energy: -155.958785 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -470.145516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.145516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.529966 (E_RNA) where: Base-Base interactions energy: -307.529 where: short stacking energy: -132.936 Base-Backbone interact. energy: -0.144 local terms energy: -162.857366 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -486.506796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.506796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.689358 (E_RNA) where: Base-Base interactions energy: -325.947 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.364 local terms energy: -160.378388 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -40.890 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: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -445.100726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.100726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.204204 (E_RNA) where: Base-Base interactions energy: -295.826 where: short stacking energy: -153.435 Base-Backbone interact. energy: 0.145 local terms energy: -154.522533 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 5.103 (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: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -406.757369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.757369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.991950 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -101.617 Base-Backbone interact. energy: 0.110 local terms energy: -142.004264 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -21.828 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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -392.294244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.294244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.499748 (E_RNA) where: Base-Base interactions energy: -270.174 where: short stacking energy: -114.818 Base-Backbone interact. energy: 0.687 local terms energy: -123.013292 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -22.203 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: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -410.515130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.515130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.801981 (E_RNA) where: Base-Base interactions energy: -270.382 where: short stacking energy: -99.198 Base-Backbone interact. energy: -0.160 local terms energy: -140.260562 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -20.972 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: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -384.807116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.807116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.181173 (E_RNA) where: Base-Base interactions energy: -263.696 where: short stacking energy: -114.545 Base-Backbone interact. energy: 1.327 local terms energy: -122.811796 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -552.110820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.110820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.032847 (E_RNA) where: Base-Base interactions energy: -383.356 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.434 local terms energy: -169.242751 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -496.426364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.426364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.557859 (E_RNA) where: Base-Base interactions energy: -333.200 where: short stacking energy: -146.095 Base-Backbone interact. energy: 1.260 local terms energy: -164.616953 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -31.809 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -511.072229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.072229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.677188 (E_RNA) where: Base-Base interactions energy: -352.452 where: short stacking energy: -153.036 Base-Backbone interact. energy: -2.197 local terms energy: -163.027492 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 6.605 (S_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: 222 Temperature: 1.050000 Total energy: -460.281245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.281245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.397840 (E_RNA) where: Base-Base interactions energy: -303.038 where: short stacking energy: -137.644 Base-Backbone interact. energy: 0.331 local terms energy: -157.690855 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -32.460 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: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -452.143168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.143168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.324097 (E_RNA) where: Base-Base interactions energy: -308.879 where: short stacking energy: -124.276 Base-Backbone interact. energy: 0.190 local terms energy: -143.635085 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -30.403 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: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -425.763930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.763930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.958083 (E_RNA) where: Base-Base interactions energy: -279.328 where: short stacking energy: -138.792 Base-Backbone interact. energy: 0.694 local terms energy: -152.323689 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -420.032374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.032374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.371048 (E_RNA) where: Base-Base interactions energy: -263.351 where: short stacking energy: -109.115 Base-Backbone interact. energy: -0.153 local terms energy: -156.866440 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -385.472484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.472484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.148202 (E_RNA) where: Base-Base interactions energy: -250.342 where: short stacking energy: -104.958 Base-Backbone interact. energy: -2.898 local terms energy: -132.908591 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -362.790623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.790623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.080084 (E_RNA) where: Base-Base interactions energy: -252.189 where: short stacking energy: -106.137 Base-Backbone interact. energy: -0.466 local terms energy: -110.425576 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -33.314 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: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -369.454674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.454674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.080416 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -100.731 Base-Backbone interact. energy: -0.818 local terms energy: -109.045095 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -553.786879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.786879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111859 (E_RNA) where: Base-Base interactions energy: -383.676 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.272 local terms energy: -170.163488 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -510.720038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.720038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.396286 (E_RNA) where: Base-Base interactions energy: -348.519 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.041 local terms energy: -167.836114 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -484.090881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.090881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.390095 (E_RNA) where: Base-Base interactions energy: -314.604 where: short stacking energy: -135.011 Base-Backbone interact. energy: -0.280 local terms energy: -169.506050 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -467.454133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.454133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.561914 (E_RNA) where: Base-Base interactions energy: -304.758 where: short stacking energy: -135.536 Base-Backbone interact. energy: -0.348 local terms energy: -162.456260 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -36.060 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: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -453.412334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.412334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.717629 (E_RNA) where: Base-Base interactions energy: -297.419 where: short stacking energy: -141.804 Base-Backbone interact. energy: -2.757 local terms energy: -153.541073 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -440.577772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.577772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.971525 (E_RNA) where: Base-Base interactions energy: -291.573 where: short stacking energy: -125.056 Base-Backbone interact. energy: -0.743 local terms energy: -154.655680 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -412.134263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.134263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.695167 (E_RNA) where: Base-Base interactions energy: -267.953 where: short stacking energy: -102.777 Base-Backbone interact. energy: 0.947 local terms energy: -145.688890 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -402.281199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.281199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.772033 (E_RNA) where: Base-Base interactions energy: -274.311 where: short stacking energy: -123.874 Base-Backbone interact. energy: -0.422 local terms energy: -128.038301 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -374.034028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.034028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.394770 (E_RNA) where: Base-Base interactions energy: -245.761 where: short stacking energy: -109.703 Base-Backbone interact. energy: -0.047 local terms energy: -128.586606 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -362.193988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.193988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.039351 (E_RNA) where: Base-Base interactions energy: -243.307 where: short stacking energy: -96.621 Base-Backbone interact. energy: 0.083 local terms energy: -119.815297 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -530.894750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.894750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.257522 (E_RNA) where: Base-Base interactions energy: -362.225 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.045 local terms energy: -175.987804 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -541.660351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.660351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.080726 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.638 local terms energy: -169.170678 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -483.080215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.080215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.126610 (E_RNA) where: Base-Base interactions energy: -330.692 where: short stacking energy: -132.393 Base-Backbone interact. energy: -1.171 local terms energy: -151.264075 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -30.593 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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -462.602100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.602100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.126633 (E_RNA) where: Base-Base interactions energy: -301.666 where: short stacking energy: -138.334 Base-Backbone interact. energy: -0.866 local terms energy: -160.594455 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -453.863308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.863308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.218214 (E_RNA) where: Base-Base interactions energy: -315.631 where: short stacking energy: -130.332 Base-Backbone interact. energy: 0.511 local terms energy: -139.098582 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -463.783817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.783817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.723136 (E_RNA) where: Base-Base interactions energy: -325.758 where: short stacking energy: -140.821 Base-Backbone interact. energy: 0.190 local terms energy: -144.155336 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -420.500057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.500057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.639930 (E_RNA) where: Base-Base interactions energy: -268.761 where: short stacking energy: -119.652 Base-Backbone interact. energy: 1.714 local terms energy: -153.592897 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -32.443 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: 224 Temperature: 1.250000 Total energy: -406.574180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.574180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.533736 (E_RNA) where: Base-Base interactions energy: -262.618 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.332 local terms energy: -144.584367 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -24.211 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: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -390.885914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.885914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.690860 (E_RNA) where: Base-Base interactions energy: -258.006 where: short stacking energy: -107.645 Base-Backbone interact. energy: 1.015 local terms energy: -134.700035 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -387.166466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.166466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.952490 (E_RNA) where: Base-Base interactions energy: -272.565 where: short stacking energy: -121.140 Base-Backbone interact. energy: 0.064 local terms energy: -115.451719 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -527.335686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.335686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.038125 (E_RNA) where: Base-Base interactions energy: -356.344 where: short stacking energy: -152.509 Base-Backbone interact. energy: -1.580 local terms energy: -175.113578 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 5.702 (S_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: 225 Temperature: 0.950000 Total energy: -529.925465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.925465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.278998 (E_RNA) where: Base-Base interactions energy: -360.677 where: short stacking energy: -141.696 Base-Backbone interact. energy: 0.045 local terms energy: -169.646828 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -41.843 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: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -483.186367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.186367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.296974 (E_RNA) where: Base-Base interactions energy: -342.584 where: short stacking energy: -126.505 Base-Backbone interact. energy: -0.617 local terms energy: -140.096412 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -30.549 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -470.670450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.670450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.491329 (E_RNA) where: Base-Base interactions energy: -327.993 where: short stacking energy: -134.677 Base-Backbone interact. energy: -0.701 local terms energy: -144.797397 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -446.693115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.693115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.868954 (E_RNA) where: Base-Base interactions energy: -295.432 where: short stacking energy: -140.307 Base-Backbone interact. energy: -0.997 local terms energy: -150.440163 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -407.838443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.838443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.195535 (E_RNA) where: Base-Base interactions energy: -275.695 where: short stacking energy: -111.991 Base-Backbone interact. energy: -1.012 local terms energy: -131.488043 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -428.907565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.907565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.145338 (E_RNA) where: Base-Base interactions energy: -285.166 where: short stacking energy: -127.906 Base-Backbone interact. energy: -1.596 local terms energy: -150.383723 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -405.805144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.805144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.856079 (E_RNA) where: Base-Base interactions energy: -268.198 where: short stacking energy: -114.055 Base-Backbone interact. energy: 2.535 local terms energy: -141.193043 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -386.230394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.230394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.885658 (E_RNA) where: Base-Base interactions energy: -254.107 where: short stacking energy: -100.274 Base-Backbone interact. energy: -0.971 local terms energy: -131.808087 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -379.772511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.772511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.394024 (E_RNA) where: Base-Base interactions energy: -240.821 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.359 local terms energy: -139.214068 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -549.010431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.010431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.201135 (E_RNA) where: Base-Base interactions energy: -374.549 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.639 local terms energy: -174.013173 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -516.206657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.206657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.114780 (E_RNA) where: Base-Base interactions energy: -347.716 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.291 local terms energy: -174.107357 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -498.515432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.515432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.988971 (E_RNA) where: Base-Base interactions energy: -348.027 where: short stacking energy: -135.994 Base-Backbone interact. energy: -0.759 local terms energy: -150.203239 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -458.963286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.963286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.157591 (E_RNA) where: Base-Base interactions energy: -295.946 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.337 local terms energy: -162.874900 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -33.515 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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -437.604275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.604275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.799157 (E_RNA) where: Base-Base interactions energy: -294.276 where: short stacking energy: -133.781 Base-Backbone interact. energy: -0.462 local terms energy: -143.061515 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -27.067 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: 226 Temperature: 1.150000 Total energy: -426.020379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.020379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.098859 (E_RNA) where: Base-Base interactions energy: -291.280 where: short stacking energy: -122.271 Base-Backbone interact. energy: -0.935 local terms energy: -133.883258 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -24.725 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: 226 Temperature: 1.200000 Total energy: -421.694366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.694366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.963146 (E_RNA) where: Base-Base interactions energy: -294.812 where: short stacking energy: -125.463 Base-Backbone interact. energy: 0.057 local terms energy: -127.208604 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -25.729 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: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -396.195964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.195964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.856204 (E_RNA) where: Base-Base interactions energy: -257.818 where: short stacking energy: -111.912 Base-Backbone interact. energy: -0.541 local terms energy: -145.497192 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -381.412916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.412916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.863758 (E_RNA) where: Base-Base interactions energy: -253.621 where: short stacking energy: -97.472 Base-Backbone interact. energy: 2.527 local terms energy: -131.769755 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -388.473106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.473106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.855742 (E_RNA) where: Base-Base interactions energy: -265.685 where: short stacking energy: -112.608 Base-Backbone interact. energy: -1.178 local terms energy: -121.992008 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -543.276282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.276282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.554671 (E_RNA) where: Base-Base interactions energy: -368.097 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.674 local terms energy: -174.783372 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -500.910960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.910960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.974225 (E_RNA) where: Base-Base interactions energy: -341.091 where: short stacking energy: -137.697 Base-Backbone interact. energy: -1.177 local terms energy: -158.705940 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -510.285649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.285649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.074328 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -141.044 Base-Backbone interact. energy: -1.259 local terms energy: -151.657123 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -458.898195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.898195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.990357 (E_RNA) where: Base-Base interactions energy: -310.231 where: short stacking energy: -142.418 Base-Backbone interact. energy: -2.239 local terms energy: -146.520888 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -38.951 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: 227 Temperature: 1.100000 Total energy: -455.010617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.010617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.614645 (E_RNA) where: Base-Base interactions energy: -288.966 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.665 local terms energy: -165.983040 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -439.279092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.279092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.482271 (E_RNA) where: Base-Base interactions energy: -288.887 where: short stacking energy: -130.060 Base-Backbone interact. energy: -0.560 local terms energy: -150.035077 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -36.777 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: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -421.256693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.256693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.590052 (E_RNA) where: Base-Base interactions energy: -270.441 where: short stacking energy: -113.129 Base-Backbone interact. energy: -2.175 local terms energy: -148.973981 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -401.992783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.992783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.282938 (E_RNA) where: Base-Base interactions energy: -261.918 where: short stacking energy: -101.914 Base-Backbone interact. energy: -1.493 local terms energy: -138.872164 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -23.553 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: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -384.790187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.790187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.533916 (E_RNA) where: Base-Base interactions energy: -250.142 where: short stacking energy: -112.133 Base-Backbone interact. energy: 1.103 local terms energy: -142.495639 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -30.775 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: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -403.641635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.641635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.983386 (E_RNA) where: Base-Base interactions energy: -269.214 where: short stacking energy: -117.837 Base-Backbone interact. energy: 0.327 local terms energy: -135.096216 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -520.812847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.812847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.054260 (E_RNA) where: Base-Base interactions energy: -344.146 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.911 local terms energy: -175.996768 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -484.831802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.831802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.197292 (E_RNA) where: Base-Base interactions energy: -321.548 where: short stacking energy: -127.173 Base-Backbone interact. energy: -0.502 local terms energy: -163.147622 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -34.694 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: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -485.830528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.830528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.571215 (E_RNA) where: Base-Base interactions energy: -322.895 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.742 local terms energy: -168.933917 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 6.741 (S_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: 228 Temperature: 1.050000 Total energy: -456.884008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.884008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.193444 (E_RNA) where: Base-Base interactions energy: -308.599 where: short stacking energy: -131.254 Base-Backbone interact. energy: -1.817 local terms energy: -146.777477 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -38.722 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: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -447.615302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.615302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.682798 (E_RNA) where: Base-Base interactions energy: -290.139 where: short stacking energy: -119.503 Base-Backbone interact. energy: 0.706 local terms energy: -158.249247 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -34.532 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -433.332762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.332762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.536848 (E_RNA) where: Base-Base interactions energy: -293.448 where: short stacking energy: -129.841 Base-Backbone interact. energy: -0.008 local terms energy: -141.080076 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -431.708808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.708808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.372919 (E_RNA) where: Base-Base interactions energy: -285.137 where: short stacking energy: -121.182 Base-Backbone interact. energy: -1.144 local terms energy: -146.091167 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -29.013 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: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -418.174975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.174975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.211934 (E_RNA) where: Base-Base interactions energy: -278.974 where: short stacking energy: -116.593 Base-Backbone interact. energy: 1.230 local terms energy: -140.467894 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -32.107 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: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -387.752201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.752201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.303491 (E_RNA) where: Base-Base interactions energy: -247.307 where: short stacking energy: -100.198 Base-Backbone interact. energy: 0.308 local terms energy: -141.304657 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -27.911 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: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -367.450014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.450014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.152156 (E_RNA) where: Base-Base interactions energy: -240.963 where: short stacking energy: -96.593 Base-Backbone interact. energy: -0.483 local terms energy: -126.706378 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -524.374324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.374324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.558002 (E_RNA) where: Base-Base interactions energy: -349.792 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.402 local terms energy: -174.363516 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -38.432 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: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -503.498693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.546349 (E_RNA) where: Base-Base interactions energy: -335.647 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.177 local terms energy: -167.722675 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -36.513 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: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -486.985690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.985690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.573825 (E_RNA) where: Base-Base interactions energy: -335.312 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.763 local terms energy: -156.499164 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -474.963197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.963197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.306873 (E_RNA) where: Base-Base interactions energy: -319.625 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.140 local terms energy: -155.542259 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -458.159509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.159509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.539666 (E_RNA) where: Base-Base interactions energy: -298.748 where: short stacking energy: -131.253 Base-Backbone interact. energy: -0.963 local terms energy: -158.828572 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -45.203 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: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -407.872442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.872442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.223922 (E_RNA) where: Base-Base interactions energy: -262.363 where: short stacking energy: -115.164 Base-Backbone interact. energy: -1.018 local terms energy: -144.843245 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -411.776912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.776912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.814500 (E_RNA) where: Base-Base interactions energy: -277.899 where: short stacking energy: -110.482 Base-Backbone interact. energy: -0.435 local terms energy: -133.481113 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -28.189 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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -406.022249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.022249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.973343 (E_RNA) where: Base-Base interactions energy: -266.751 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.563 local terms energy: -139.659616 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -393.439948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.439948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.803027 (E_RNA) where: Base-Base interactions energy: -275.700 where: short stacking energy: -117.259 Base-Backbone interact. energy: -1.290 local terms energy: -116.813754 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -26.237 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: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -372.873210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.873210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.008671 (E_RNA) where: Base-Base interactions energy: -231.188 where: short stacking energy: -92.244 Base-Backbone interact. energy: -0.850 local terms energy: -141.969796 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -536.191590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.191590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.429975 (E_RNA) where: Base-Base interactions energy: -373.478 where: short stacking energy: -161.614 Base-Backbone interact. energy: 1.010 local terms energy: -163.961494 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -497.914586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.914586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.975486 (E_RNA) where: Base-Base interactions energy: -336.691 where: short stacking energy: -145.420 Base-Backbone interact. energy: -0.707 local terms energy: -160.577020 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -35.248 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: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -498.024134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.024134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.496318 (E_RNA) where: Base-Base interactions energy: -336.208 where: short stacking energy: -147.463 Base-Backbone interact. energy: 0.118 local terms energy: -168.405893 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 6.472 (S_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: 230 Temperature: 1.050000 Total energy: -483.139533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.139533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.517457 (E_RNA) where: Base-Base interactions energy: -321.260 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.419 local terms energy: -161.838483 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -37.780 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: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -476.647162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.647162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.688852 (E_RNA) where: Base-Base interactions energy: -321.418 where: short stacking energy: -149.357 Base-Backbone interact. energy: -0.177 local terms energy: -155.094026 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -34.602 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -435.207487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.207487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.525352 (E_RNA) where: Base-Base interactions energy: -282.313 where: short stacking energy: -137.911 Base-Backbone interact. energy: -0.459 local terms energy: -154.753361 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -415.043121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.043121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.522229 (E_RNA) where: Base-Base interactions energy: -268.103 where: short stacking energy: -113.670 Base-Backbone interact. energy: -0.378 local terms energy: -147.041261 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -403.296241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.296241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.474375 (E_RNA) where: Base-Base interactions energy: -266.025 where: short stacking energy: -111.626 Base-Backbone interact. energy: 0.368 local terms energy: -137.817901 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -400.997680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.997680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.502517 (E_RNA) where: Base-Base interactions energy: -282.574 where: short stacking energy: -114.495 Base-Backbone interact. energy: 1.177 local terms energy: -120.104822 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -26.932 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: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -366.657199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.657199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.053299 (E_RNA) where: Base-Base interactions energy: -256.213 where: short stacking energy: -109.860 Base-Backbone interact. energy: -0.420 local terms energy: -110.420690 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -29.000 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -534.968470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.968470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.384467 (E_RNA) where: Base-Base interactions energy: -348.855 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.982 local terms energy: -185.547073 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -511.827086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.827086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.057893 (E_RNA) where: Base-Base interactions energy: -336.918 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.223 local terms energy: -180.916481 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -480.363384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.363384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.547182 (E_RNA) where: Base-Base interactions energy: -323.096 where: short stacking energy: -138.062 Base-Backbone interact. energy: 1.267 local terms energy: -158.718186 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -35.759 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: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -453.574922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.574922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.686747 (E_RNA) where: Base-Base interactions energy: -297.902 where: short stacking energy: -139.132 Base-Backbone interact. energy: -2.254 local terms energy: -153.530118 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -31.380 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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -471.648504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.648504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.004938 (E_RNA) where: Base-Base interactions energy: -316.788 where: short stacking energy: -135.067 Base-Backbone interact. energy: -0.140 local terms energy: -155.077073 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -411.689080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.689080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.034717 (E_RNA) where: Base-Base interactions energy: -285.616 where: short stacking energy: -127.142 Base-Backbone interact. energy: 3.077 local terms energy: -129.496315 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -28.390 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: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -437.011460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.011460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.334021 (E_RNA) where: Base-Base interactions energy: -284.253 where: short stacking energy: -123.072 Base-Backbone interact. energy: -2.015 local terms energy: -151.066588 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -401.591914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.591914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.884306 (E_RNA) where: Base-Base interactions energy: -261.293 where: short stacking energy: -108.987 Base-Backbone interact. energy: -1.085 local terms energy: -139.506600 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -16.467 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: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -387.602690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.602690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.078827 (E_RNA) where: Base-Base interactions energy: -247.845 where: short stacking energy: -98.714 Base-Backbone interact. energy: -0.371 local terms energy: -139.862524 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -22.565 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: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -348.218594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.218594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.035843 (E_RNA) where: Base-Base interactions energy: -230.166 where: short stacking energy: -101.317 Base-Backbone interact. energy: 0.422 local terms energy: -119.291826 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -515.916442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.916442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.779412 (E_RNA) where: Base-Base interactions energy: -346.407 where: short stacking energy: -152.191 Base-Backbone interact. energy: 0.090 local terms energy: -175.462503 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 5.863 (S_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: 232 Temperature: 0.950000 Total energy: -520.087249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.087249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.482091 (E_RNA) where: Base-Base interactions energy: -347.024 where: short stacking energy: -152.469 Base-Backbone interact. energy: -0.241 local terms energy: -173.216904 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -46.324 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: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -491.628762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.628762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.902286 (E_RNA) where: Base-Base interactions energy: -332.962 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.056 local terms energy: -158.884617 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -458.909737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.909737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.159692 (E_RNA) where: Base-Base interactions energy: -307.221 where: short stacking energy: -136.890 Base-Backbone interact. energy: 0.110 local terms energy: -152.049426 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -35.778 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: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -452.036574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.036574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.296712 (E_RNA) where: Base-Base interactions energy: -287.959 where: short stacking energy: -136.397 Base-Backbone interact. energy: -0.871 local terms energy: -163.467346 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -37.765 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -443.553565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.553565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.915658 (E_RNA) where: Base-Base interactions energy: -277.166 where: short stacking energy: -128.134 Base-Backbone interact. energy: -0.298 local terms energy: -166.451576 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -38.872 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: 232 Temperature: 1.200000 Total energy: -406.329839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.329839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.892711 (E_RNA) where: Base-Base interactions energy: -267.029 where: short stacking energy: -101.003 Base-Backbone interact. energy: -0.293 local terms energy: -139.570500 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -395.752692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.752692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.990347 (E_RNA) where: Base-Base interactions energy: -261.983 where: short stacking energy: -112.802 Base-Backbone interact. energy: -0.649 local terms energy: -133.358505 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -34.545 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: 232 Temperature: 1.300000 Total energy: -412.571185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.571185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.195747 (E_RNA) where: Base-Base interactions energy: -276.789 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.486 local terms energy: -135.920628 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -357.407194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.407194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.598164 (E_RNA) where: Base-Base interactions energy: -234.456 where: short stacking energy: -95.681 Base-Backbone interact. energy: -0.014 local terms energy: -124.127810 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -523.364870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.364870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.446901 (E_RNA) where: Base-Base interactions energy: -350.204 where: short stacking energy: -152.868 Base-Backbone interact. energy: -1.143 local terms energy: -177.099350 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 5.082 (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: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -526.095804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.095804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.246428 (E_RNA) where: Base-Base interactions energy: -344.463 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.976 local terms energy: -180.807061 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -42.105 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: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -470.884234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.884234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.957781 (E_RNA) where: Base-Base interactions energy: -309.190 where: short stacking energy: -124.848 Base-Backbone interact. energy: -0.421 local terms energy: -161.345987 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -462.802200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.802200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.924057 (E_RNA) where: Base-Base interactions energy: -308.944 where: short stacking energy: -129.338 Base-Backbone interact. energy: 4.541 local terms energy: -158.520428 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -33.367 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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -463.904540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.904540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.081754 (E_RNA) where: Base-Base interactions energy: -301.360 where: short stacking energy: -126.781 Base-Backbone interact. energy: 0.852 local terms energy: -163.573568 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -41.944 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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -416.992284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.992284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.672994 (E_RNA) where: Base-Base interactions energy: -285.291 where: short stacking energy: -122.405 Base-Backbone interact. energy: 3.750 local terms energy: -136.131621 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -421.217832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.217832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.647846 (E_RNA) where: Base-Base interactions energy: -286.604 where: short stacking energy: -110.460 Base-Backbone interact. energy: 0.438 local terms energy: -135.481496 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -444.898045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.898045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.282213 (E_RNA) where: Base-Base interactions energy: -285.854 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.947 local terms energy: -158.481730 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -403.180407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.180407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.534432 (E_RNA) where: Base-Base interactions energy: -276.752 where: short stacking energy: -107.212 Base-Backbone interact. energy: -0.388 local terms energy: -126.394666 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -370.118383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.118383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.787044 (E_RNA) where: Base-Base interactions energy: -249.179 where: short stacking energy: -99.032 Base-Backbone interact. energy: -1.145 local terms energy: -122.463103 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -15.584 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -525.992551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.992551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.271710 (E_RNA) where: Base-Base interactions energy: -350.926 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.329 local terms energy: -175.016538 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -34.970 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: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -525.632766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.632766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.508106 (E_RNA) where: Base-Base interactions energy: -356.380 where: short stacking energy: -155.762 Base-Backbone interact. energy: -1.776 local terms energy: -173.352832 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 5.875 (S_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: 234 Temperature: 1.000000 Total energy: -461.684960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.684960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.968549 (E_RNA) where: Base-Base interactions energy: -297.950 where: short stacking energy: -132.925 Base-Backbone interact. energy: -0.367 local terms energy: -163.651236 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -36.642 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -466.298752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.298752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.616865 (E_RNA) where: Base-Base interactions energy: -317.067 where: short stacking energy: -127.046 Base-Backbone interact. energy: -1.015 local terms energy: -148.534684 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -30.345 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -454.765532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.765532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.838192 (E_RNA) where: Base-Base interactions energy: -288.087 where: short stacking energy: -127.231 Base-Backbone interact. energy: -1.003 local terms energy: -165.748367 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -37.089 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -427.858513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.858513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.173485 (E_RNA) where: Base-Base interactions energy: -269.899 where: short stacking energy: -125.675 Base-Backbone interact. energy: -1.089 local terms energy: -157.185750 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -40.768 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: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -420.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.537997 (E_RNA) where: Base-Base interactions energy: -269.430 where: short stacking energy: -123.712 Base-Backbone interact. energy: -0.359 local terms energy: -151.749111 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -430.183668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.183668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.366319 (E_RNA) where: Base-Base interactions energy: -291.064 where: short stacking energy: -127.688 Base-Backbone interact. energy: 0.099 local terms energy: -139.401946 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -32.833 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: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -386.457890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.457890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.092283 (E_RNA) where: Base-Base interactions energy: -268.112 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.655 local terms energy: -122.325172 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -373.623797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.623797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.121357 (E_RNA) where: Base-Base interactions energy: -243.776 where: short stacking energy: -100.892 Base-Backbone interact. energy: -0.539 local terms energy: -129.806322 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -522.216872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.216872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.416170 (E_RNA) where: Base-Base interactions energy: -340.987 where: short stacking energy: -155.817 Base-Backbone interact. energy: -1.260 local terms energy: -180.168874 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -42.376 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: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -532.232309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.232309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.343086 (E_RNA) where: Base-Base interactions energy: -358.236 where: short stacking energy: -158.807 Base-Backbone interact. energy: 1.893 local terms energy: -182.000327 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 6.111 (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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -475.452098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.452098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.795435 (E_RNA) where: Base-Base interactions energy: -315.644 where: short stacking energy: -139.283 Base-Backbone interact. energy: -0.241 local terms energy: -159.910621 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -35.620 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -463.280698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.280698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.813019 (E_RNA) where: Base-Base interactions energy: -298.519 where: short stacking energy: -133.839 Base-Backbone interact. energy: -1.919 local terms energy: -163.374789 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -465.650199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.650199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.976740 (E_RNA) where: Base-Base interactions energy: -330.675 where: short stacking energy: -143.483 Base-Backbone interact. energy: -1.433 local terms energy: -133.869107 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -26.735 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: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -455.897470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.897470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.276493 (E_RNA) where: Base-Base interactions energy: -294.076 where: short stacking energy: -131.663 Base-Backbone interact. energy: -0.964 local terms energy: -162.237224 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -410.048116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.048116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.300337 (E_RNA) where: Base-Base interactions energy: -267.036 where: short stacking energy: -105.953 Base-Backbone interact. energy: -0.876 local terms energy: -142.388987 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -26.389 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: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -418.400332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.400332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.833249 (E_RNA) where: Base-Base interactions energy: -275.451 where: short stacking energy: -111.006 Base-Backbone interact. energy: -0.035 local terms energy: -143.346376 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -403.174309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.174309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.487156 (E_RNA) where: Base-Base interactions energy: -277.815 where: short stacking energy: -117.921 Base-Backbone interact. energy: 1.684 local terms energy: -133.356156 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -381.259825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.259825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.141471 (E_RNA) where: Base-Base interactions energy: -268.145 where: short stacking energy: -118.146 Base-Backbone interact. energy: -0.791 local terms energy: -113.205720 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -528.659519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.659519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.061266 (E_RNA) where: Base-Base interactions energy: -367.241 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.757 local terms energy: -166.063065 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 5.402 (S_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: 236 Temperature: 0.950000 Total energy: -508.492289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.492289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.012274 (E_RNA) where: Base-Base interactions energy: -334.894 where: short stacking energy: -143.275 Base-Backbone interact. energy: 0.235 local terms energy: -174.353272 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -464.796229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.796229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.078120 (E_RNA) where: Base-Base interactions energy: -299.651 where: short stacking energy: -141.245 Base-Backbone interact. energy: -0.748 local terms energy: -164.679128 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -466.086044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.086044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.373154 (E_RNA) where: Base-Base interactions energy: -297.376 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.877 local terms energy: -168.120115 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -35.884 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: 236 Temperature: 1.100000 Total energy: -449.618827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.618827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.554645 (E_RNA) where: Base-Base interactions energy: -287.788 where: short stacking energy: -130.289 Base-Backbone interact. energy: -0.540 local terms energy: -162.226783 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -429.181095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.181095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.621325 (E_RNA) where: Base-Base interactions energy: -286.341 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.089 local terms energy: -143.191982 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -24.049 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: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -426.661421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.661421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.804718 (E_RNA) where: Base-Base interactions energy: -293.361 where: short stacking energy: -119.497 Base-Backbone interact. energy: -0.608 local terms energy: -132.835618 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -424.049405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.049405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.466021 (E_RNA) where: Base-Base interactions energy: -288.257 where: short stacking energy: -144.371 Base-Backbone interact. energy: 0.293 local terms energy: -136.502459 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -394.047930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.047930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.745814 (E_RNA) where: Base-Base interactions energy: -265.657 where: short stacking energy: -114.690 Base-Backbone interact. energy: -0.673 local terms energy: -132.415335 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -379.694638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.694638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.938330 (E_RNA) where: Base-Base interactions energy: -250.304 where: short stacking energy: -102.005 Base-Backbone interact. energy: -0.381 local terms energy: -129.252738 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -30.470 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: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -544.242212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.242212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.777881 (E_RNA) where: Base-Base interactions energy: -377.191 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.342 local terms energy: -173.245283 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 6.536 (S_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: 237 Temperature: 0.950000 Total energy: -493.538368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.538368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.956884 (E_RNA) where: Base-Base interactions energy: -318.799 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.118 local terms energy: -175.039783 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -481.482722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.482722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.118817 (E_RNA) where: Base-Base interactions energy: -330.815 where: short stacking energy: -136.558 Base-Backbone interact. energy: -0.412 local terms energy: -150.891854 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -469.534365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.534365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.895841 (E_RNA) where: Base-Base interactions energy: -314.445 where: short stacking energy: -125.669 Base-Backbone interact. energy: -0.482 local terms energy: -154.968561 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -32.901 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -451.991229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.991229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.293732 (E_RNA) where: Base-Base interactions energy: -295.781 where: short stacking energy: -132.947 Base-Backbone interact. energy: 0.428 local terms energy: -156.940408 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -32.376 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -444.847786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.847786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.794009 (E_RNA) where: Base-Base interactions energy: -296.577 where: short stacking energy: -132.818 Base-Backbone interact. energy: -1.738 local terms energy: -147.479245 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -433.414317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.414317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.673504 (E_RNA) where: Base-Base interactions energy: -286.637 where: short stacking energy: -123.513 Base-Backbone interact. energy: -1.005 local terms energy: -146.031342 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -33.928 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: 237 Temperature: 1.250000 Total energy: -408.184414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.184414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.898615 (E_RNA) where: Base-Base interactions energy: -270.957 where: short stacking energy: -121.227 Base-Backbone interact. energy: 0.483 local terms energy: -144.425364 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -424.754882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.754882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.920782 (E_RNA) where: Base-Base interactions energy: -284.285 where: short stacking energy: -115.787 Base-Backbone interact. energy: -0.383 local terms energy: -140.252912 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -28.411 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -381.008563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.008563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.752606 (E_RNA) where: Base-Base interactions energy: -253.401 where: short stacking energy: -110.420 Base-Backbone interact. energy: -0.745 local terms energy: -127.606802 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -549.741295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.741295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.607375 (E_RNA) where: Base-Base interactions energy: -372.264 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.168 local terms energy: -184.175249 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 6.866 (S_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: 238 Temperature: 0.950000 Total energy: -499.205298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.205298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.580351 (E_RNA) where: Base-Base interactions energy: -329.389 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.320 local terms energy: -169.871117 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -488.147538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.147538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.259996 (E_RNA) where: Base-Base interactions energy: -316.683 where: short stacking energy: -154.604 Base-Backbone interact. energy: -0.016 local terms energy: -171.560200 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -43.086 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: 238 Temperature: 1.050000 Total energy: -472.316735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.316735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.587957 (E_RNA) where: Base-Base interactions energy: -314.750 where: short stacking energy: -133.074 Base-Backbone interact. energy: -0.764 local terms energy: -157.073333 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -37.938 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: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -432.999554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.999554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.739855 (E_RNA) where: Base-Base interactions energy: -281.099 where: short stacking energy: -119.074 Base-Backbone interact. energy: 0.734 local terms energy: -153.375742 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -446.365324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.365324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.682969 (E_RNA) where: Base-Base interactions energy: -295.107 where: short stacking energy: -119.887 Base-Backbone interact. energy: -0.438 local terms energy: -151.137785 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -415.044670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.044670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.192390 (E_RNA) where: Base-Base interactions energy: -279.557 where: short stacking energy: -127.059 Base-Backbone interact. energy: -0.839 local terms energy: -134.796372 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -25.989 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: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -435.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.167782 (E_RNA) where: Base-Base interactions energy: -298.286 where: short stacking energy: -133.183 Base-Backbone interact. energy: -0.932 local terms energy: -142.950274 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 6.190 (S_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: 238 Temperature: 1.300000 Total energy: -392.595667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.595667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.171134 (E_RNA) where: Base-Base interactions energy: -259.736 where: short stacking energy: -112.664 Base-Backbone interact. energy: -0.989 local terms energy: -132.446816 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -356.093731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.093731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.158225 (E_RNA) where: Base-Base interactions energy: -245.304 where: short stacking energy: -83.636 Base-Backbone interact. energy: -0.199 local terms energy: -110.655873 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -8.395 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: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -534.799370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.799370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.262948 (E_RNA) where: Base-Base interactions energy: -359.770 where: short stacking energy: -160.348 Base-Backbone interact. energy: -1.404 local terms energy: -179.088982 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -485.609617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.609617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.878146 (E_RNA) where: Base-Base interactions energy: -312.188 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.442 local terms energy: -173.248953 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -43.120 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: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -488.421653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.421653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.639053 (E_RNA) where: Base-Base interactions energy: -327.438 where: short stacking energy: -155.120 Base-Backbone interact. energy: 0.389 local terms energy: -161.590697 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -40.332 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: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -443.583341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.583341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.328780 (E_RNA) where: Base-Base interactions energy: -282.627 where: short stacking energy: -121.922 Base-Backbone interact. energy: -0.523 local terms energy: -161.178008 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -455.740963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.740963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.138573 (E_RNA) where: Base-Base interactions energy: -298.686 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.133 local terms energy: -158.319743 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 1.398 (S_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: 239 Temperature: 1.150000 Total energy: -438.848105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.848105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.125830 (E_RNA) where: Base-Base interactions energy: -291.866 where: short stacking energy: -130.864 Base-Backbone interact. energy: 2.794 local terms energy: -150.053815 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -434.217293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.217293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.306281 (E_RNA) where: Base-Base interactions energy: -281.191 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.597 local terms energy: -152.517664 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -31.223 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: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -399.566658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.566658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.173188 (E_RNA) where: Base-Base interactions energy: -255.359 where: short stacking energy: -114.518 Base-Backbone interact. energy: -0.157 local terms energy: -144.657454 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -397.663929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.663929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.090209 (E_RNA) where: Base-Base interactions energy: -269.101 where: short stacking energy: -108.640 Base-Backbone interact. energy: 0.377 local terms energy: -134.367060 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -388.249318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.249318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.856199 (E_RNA) where: Base-Base interactions energy: -258.739 where: short stacking energy: -102.910 Base-Backbone interact. energy: -0.155 local terms energy: -129.961827 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -540.349342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.349342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.040480 (E_RNA) where: Base-Base interactions energy: -370.512 where: short stacking energy: -147.855 Base-Backbone interact. energy: -2.174 local terms energy: -174.354557 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -459.143391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.143391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.752731 (E_RNA) where: Base-Base interactions energy: -296.380 where: short stacking energy: -134.010 Base-Backbone interact. energy: 1.046 local terms energy: -164.418460 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -470.608960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.608960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.426525 (E_RNA) where: Base-Base interactions energy: -307.133 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.580 local terms energy: -163.712932 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -442.395437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.395437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.589401 (E_RNA) where: Base-Base interactions energy: -299.090 where: short stacking energy: -131.081 Base-Backbone interact. energy: -0.701 local terms energy: -142.797992 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -29.389 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: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -451.872061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.872061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.331062 (E_RNA) where: Base-Base interactions energy: -295.617 where: short stacking energy: -123.212 Base-Backbone interact. energy: -0.560 local terms energy: -156.154447 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -30.983 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: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -429.746288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.746288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.212647 (E_RNA) where: Base-Base interactions energy: -286.769 where: short stacking energy: -112.274 Base-Backbone interact. energy: 2.423 local terms energy: -145.866467 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -25.469 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: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -437.618567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.618567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.207560 (E_RNA) where: Base-Base interactions energy: -281.103 where: short stacking energy: -116.009 Base-Backbone interact. energy: 0.348 local terms energy: -157.452078 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -415.431796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.431796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.668151 (E_RNA) where: Base-Base interactions energy: -278.281 where: short stacking energy: -119.521 Base-Backbone interact. energy: 1.187 local terms energy: -138.574308 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -24.444 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: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -373.568676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.568676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.056579 (E_RNA) where: Base-Base interactions energy: -237.116 where: short stacking energy: -91.519 Base-Backbone interact. energy: 0.501 local terms energy: -137.441355 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -397.297631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.297631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.790124 (E_RNA) where: Base-Base interactions energy: -259.284 where: short stacking energy: -109.007 Base-Backbone interact. energy: -0.344 local terms energy: -145.161863 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 7.492 (S_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: 241 Temperature: 0.900000 Total energy: -559.262208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.262208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.085626 (E_RNA) where: Base-Base interactions energy: -394.690 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.502 local terms energy: -170.893958 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 6.823 (S_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: 241 Temperature: 0.950000 Total energy: -501.827927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.827927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.624600 (E_RNA) where: Base-Base interactions energy: -334.227 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.636 local terms energy: -167.761202 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.797 (S_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: 241 Temperature: 1.000000 Total energy: -485.239271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.239271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.281809 (E_RNA) where: Base-Base interactions energy: -318.361 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.955 local terms energy: -167.965261 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 2.043 (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: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -486.664767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.664767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.751796 (E_RNA) where: Base-Base interactions energy: -331.626 where: short stacking energy: -140.949 Base-Backbone interact. energy: 0.931 local terms energy: -156.055952 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -35.725 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: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -463.074321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.074321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.535044 (E_RNA) where: Base-Base interactions energy: -318.246 where: short stacking energy: -134.131 Base-Backbone interact. energy: -1.594 local terms energy: -143.694741 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -454.171929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.171929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.367197 (E_RNA) where: Base-Base interactions energy: -285.101 where: short stacking energy: -132.155 Base-Backbone interact. energy: -0.776 local terms energy: -168.490176 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -45.698 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -419.918969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.918969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.202053 (E_RNA) where: Base-Base interactions energy: -276.772 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.268 local terms energy: -143.161653 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -31.312 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: 241 Temperature: 1.250000 Total energy: -408.131135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.131135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.584822 (E_RNA) where: Base-Base interactions energy: -258.911 where: short stacking energy: -113.853 Base-Backbone interact. energy: -0.316 local terms energy: -149.357807 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -27.032 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -427.868365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.868365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.937373 (E_RNA) where: Base-Base interactions energy: -287.037 where: short stacking energy: -124.990 Base-Backbone interact. energy: -1.037 local terms energy: -139.862868 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -387.537333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.537333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.654599 (E_RNA) where: Base-Base interactions energy: -265.194 where: short stacking energy: -114.923 Base-Backbone interact. energy: -0.198 local terms energy: -128.263214 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 6.117 (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: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -561.763994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.763994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.925381 (E_RNA) where: Base-Base interactions energy: -400.275 where: short stacking energy: -154.747 Base-Backbone interact. energy: -1.478 local terms energy: -166.172730 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 6.161 (S_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: 242 Temperature: 0.950000 Total energy: -505.601172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.601172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.704744 (E_RNA) where: Base-Base interactions energy: -338.007 where: short stacking energy: -167.304 Base-Backbone interact. energy: -2.242 local terms energy: -165.455815 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -43.191 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -507.895972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.895972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.931816 (E_RNA) where: Base-Base interactions energy: -325.665 where: short stacking energy: -138.899 Base-Backbone interact. energy: -0.568 local terms energy: -181.698964 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -41.034 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: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -477.498206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.498206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.723379 (E_RNA) where: Base-Base interactions energy: -312.103 where: short stacking energy: -133.590 Base-Backbone interact. energy: 0.487 local terms energy: -166.107000 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -40.243 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: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -463.257947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.257947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.739630 (E_RNA) where: Base-Base interactions energy: -308.802 where: short stacking energy: -129.292 Base-Backbone interact. energy: -1.748 local terms energy: -153.190414 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -428.455924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.455924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.988506 (E_RNA) where: Base-Base interactions energy: -291.750 where: short stacking energy: -137.388 Base-Backbone interact. energy: 2.766 local terms energy: -140.003698 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -412.761500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.761500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.899028 (E_RNA) where: Base-Base interactions energy: -272.779 where: short stacking energy: -118.563 Base-Backbone interact. energy: -0.812 local terms energy: -139.307646 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -30.498 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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -397.333322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.333322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.583954 (E_RNA) where: Base-Base interactions energy: -266.165 where: short stacking energy: -101.468 Base-Backbone interact. energy: -0.274 local terms energy: -131.144834 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -25.389 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: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -385.030358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.030358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.415038 (E_RNA) where: Base-Base interactions energy: -247.650 where: short stacking energy: -95.083 Base-Backbone interact. energy: -0.254 local terms energy: -137.510883 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -378.579475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.579475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.861749 (E_RNA) where: Base-Base interactions energy: -238.015 where: short stacking energy: -107.496 Base-Backbone interact. energy: -0.203 local terms energy: -145.643436 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 5.282 (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: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -561.785783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.785783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599851 (E_RNA) where: Base-Base interactions energy: -387.740 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.655 local terms energy: -180.204496 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 6.814 (S_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: 243 Temperature: 0.950000 Total energy: -524.869352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.869352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.149150 (E_RNA) where: Base-Base interactions energy: -345.509 where: short stacking energy: -149.027 Base-Backbone interact. energy: 0.834 local terms energy: -180.473761 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -39.553 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: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -484.905296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.905296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.818119 (E_RNA) where: Base-Base interactions energy: -315.286 where: short stacking energy: -148.807 Base-Backbone interact. energy: -0.243 local terms energy: -170.289932 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -502.868962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.868962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.260140 (E_RNA) where: Base-Base interactions energy: -338.241 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.549 local terms energy: -164.470530 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -461.118931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.118931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.922371 (E_RNA) where: Base-Base interactions energy: -300.289 where: short stacking energy: -144.651 Base-Backbone interact. energy: 0.032 local terms energy: -161.664902 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 0.803 (S_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: 243 Temperature: 1.150000 Total energy: -423.587333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.587333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.885225 (E_RNA) where: Base-Base interactions energy: -283.881 where: short stacking energy: -121.448 Base-Backbone interact. energy: -2.405 local terms energy: -137.599456 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -27.121 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: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -441.114663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.114663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.400013 (E_RNA) where: Base-Base interactions energy: -297.811 where: short stacking energy: -124.308 Base-Backbone interact. energy: -0.202 local terms energy: -143.387035 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -28.842 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: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -388.747922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.747922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.327739 (E_RNA) where: Base-Base interactions energy: -260.336 where: short stacking energy: -112.680 Base-Backbone interact. energy: 1.679 local terms energy: -130.670829 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -388.485329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.485329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.669721 (E_RNA) where: Base-Base interactions energy: -257.815 where: short stacking energy: -107.015 Base-Backbone interact. energy: -0.162 local terms energy: -130.692417 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -26.865 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: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -394.938890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.938890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.466017 (E_RNA) where: Base-Base interactions energy: -263.091 where: short stacking energy: -118.038 Base-Backbone interact. energy: -0.269 local terms energy: -140.105647 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -526.016616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.016616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.383929 (E_RNA) where: Base-Base interactions energy: -359.610 where: short stacking energy: -164.127 Base-Backbone interact. energy: 1.854 local terms energy: -168.628450 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -520.209777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.209777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.838477 (E_RNA) where: Base-Base interactions energy: -371.891 where: short stacking energy: -146.042 Base-Backbone interact. energy: 0.968 local terms energy: -154.915791 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 5.629 (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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -486.610836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.610836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.079037 (E_RNA) where: Base-Base interactions energy: -317.411 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.523 local terms energy: -169.144890 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -479.557595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.557595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.290212 (E_RNA) where: Base-Base interactions energy: -327.123 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.358 local terms energy: -152.808689 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -473.748009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.748009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.926474 (E_RNA) where: Base-Base interactions energy: -301.977 where: short stacking energy: -139.959 Base-Backbone interact. energy: -1.227 local terms energy: -170.722608 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -44.159 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -424.628462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.628462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.332761 (E_RNA) where: Base-Base interactions energy: -286.899 where: short stacking energy: -126.388 Base-Backbone interact. energy: -0.564 local terms energy: -137.870104 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -410.073541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.073541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.739408 (E_RNA) where: Base-Base interactions energy: -259.261 where: short stacking energy: -112.500 Base-Backbone interact. energy: -1.284 local terms energy: -150.194835 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -421.491472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.491472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.351346 (E_RNA) where: Base-Base interactions energy: -278.686 where: short stacking energy: -120.902 Base-Backbone interact. energy: 0.395 local terms energy: -144.059948 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -394.436304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.436304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.929461 (E_RNA) where: Base-Base interactions energy: -263.424 where: short stacking energy: -120.423 Base-Backbone interact. energy: -0.142 local terms energy: -135.363119 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 4.493 (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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -384.228067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.228067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.751527 (E_RNA) where: Base-Base interactions energy: -272.999 where: short stacking energy: -127.121 Base-Backbone interact. energy: -0.435 local terms energy: -111.316991 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -510.526360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.526360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.645406 (E_RNA) where: Base-Base interactions energy: -355.566 where: short stacking energy: -163.905 Base-Backbone interact. energy: 0.637 local terms energy: -155.716287 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -37.715 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: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -509.563905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.563905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.193619 (E_RNA) where: Base-Base interactions energy: -333.212 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.211 local terms energy: -181.770397 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 5.630 (S_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: -502.901559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.901559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.146143 (E_RNA) where: Base-Base interactions energy: -321.756 where: short stacking energy: -136.097 Base-Backbone interact. energy: -1.720 local terms energy: -179.670003 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -39.617 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: 245 Temperature: 1.050000 Total energy: -464.546454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.546454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.627684 (E_RNA) where: Base-Base interactions energy: -313.316 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.293 local terms energy: -151.018526 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -45.261 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: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -454.937729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.937729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.519145 (E_RNA) where: Base-Base interactions energy: -302.472 where: short stacking energy: -127.866 Base-Backbone interact. energy: -0.766 local terms energy: -152.280557 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -35.097 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: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -450.671460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.671460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.726560 (E_RNA) where: Base-Base interactions energy: -304.358 where: short stacking energy: -137.515 Base-Backbone interact. energy: -1.095 local terms energy: -145.274352 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -40.390 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -414.386480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.386480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.812882 (E_RNA) where: Base-Base interactions energy: -279.759 where: short stacking energy: -121.675 Base-Backbone interact. energy: 0.416 local terms energy: -135.469792 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -403.086065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.086065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.669958 (E_RNA) where: Base-Base interactions energy: -256.892 where: short stacking energy: -111.368 Base-Backbone interact. energy: -0.545 local terms energy: -146.233063 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -395.427865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.427865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.141285 (E_RNA) where: Base-Base interactions energy: -256.899 where: short stacking energy: -124.136 Base-Backbone interact. energy: -0.640 local terms energy: -145.601481 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 7.713 (S_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: 245 Temperature: 1.350000 Total energy: -402.450113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.450113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.608117 (E_RNA) where: Base-Base interactions energy: -268.385 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.217 local terms energy: -134.006126 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -27.880 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -526.666950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.666950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.294359 (E_RNA) where: Base-Base interactions energy: -351.036 where: short stacking energy: -148.569 Base-Backbone interact. energy: 0.188 local terms energy: -181.446028 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 5.627 (S_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: 246 Temperature: 0.950000 Total energy: -512.210886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.210886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.396981 (E_RNA) where: Base-Base interactions energy: -328.131 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.059 local terms energy: -184.206945 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -49.173 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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -504.321165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.321165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.473500 (E_RNA) where: Base-Base interactions energy: -343.930 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.855 local terms energy: -159.687847 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -39.360 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: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -465.764863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.764863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.859156 (E_RNA) where: Base-Base interactions energy: -301.206 where: short stacking energy: -129.538 Base-Backbone interact. energy: 0.430 local terms energy: -165.083907 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -35.025 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: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -453.436618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.436618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.672672 (E_RNA) where: Base-Base interactions energy: -306.035 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.796 local terms energy: -146.841373 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -36.628 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -453.454864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.454864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.815767 (E_RNA) where: Base-Base interactions energy: -293.189 where: short stacking energy: -129.221 Base-Backbone interact. energy: -1.314 local terms energy: -159.312357 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -418.065394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.065394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.231245 (E_RNA) where: Base-Base interactions energy: -276.787 where: short stacking energy: -116.388 Base-Backbone interact. energy: -0.400 local terms energy: -141.043978 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -31.329 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -411.151619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.151619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.244908 (E_RNA) where: Base-Base interactions energy: -270.504 where: short stacking energy: -111.585 Base-Backbone interact. energy: -1.503 local terms energy: -140.237245 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -376.750444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.750444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.297502 (E_RNA) where: Base-Base interactions energy: -242.588 where: short stacking energy: -98.712 Base-Backbone interact. energy: 0.611 local terms energy: -136.319894 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -374.546269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.546269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.726227 (E_RNA) where: Base-Base interactions energy: -252.412 where: short stacking energy: -126.748 Base-Backbone interact. energy: -0.421 local terms energy: -128.893571 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -24.651 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: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -534.352324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.352324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.188724 (E_RNA) where: Base-Base interactions energy: -353.816 where: short stacking energy: -155.589 Base-Backbone interact. energy: -1.745 local terms energy: -185.626926 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 6.836 (S_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: 247 Temperature: 0.950000 Total energy: -482.864471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.864471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.186592 (E_RNA) where: Base-Base interactions energy: -315.762 where: short stacking energy: -148.208 Base-Backbone interact. energy: 0.952 local terms energy: -168.376084 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -491.164525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.164525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.468709 (E_RNA) where: Base-Base interactions energy: -330.867 where: short stacking energy: -146.407 Base-Backbone interact. energy: 1.509 local terms energy: -162.110111 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -466.060110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.060110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.249239 (E_RNA) where: Base-Base interactions energy: -299.514 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.916 local terms energy: -165.818849 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -38.935 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -448.836631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.836631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.001668 (E_RNA) where: Base-Base interactions energy: -295.638 where: short stacking energy: -136.214 Base-Backbone interact. energy: -3.167 local terms energy: -151.196484 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -420.707537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.707537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.039667 (E_RNA) where: Base-Base interactions energy: -269.155 where: short stacking energy: -113.773 Base-Backbone interact. energy: -0.228 local terms energy: -151.657084 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -24.758 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -412.494367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.494367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.739823 (E_RNA) where: Base-Base interactions energy: -280.679 where: short stacking energy: -117.566 Base-Backbone interact. energy: 0.601 local terms energy: -132.661862 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -25.272 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: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -407.684758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.684758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.991985 (E_RNA) where: Base-Base interactions energy: -268.736 where: short stacking energy: -115.869 Base-Backbone interact. energy: -1.026 local terms energy: -138.229794 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -21.066 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: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -392.188213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.188213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.580913 (E_RNA) where: Base-Base interactions energy: -251.963 where: short stacking energy: -107.395 Base-Backbone interact. energy: -0.389 local terms energy: -140.228598 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -27.448 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: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -377.276790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.276790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.634209 (E_RNA) where: Base-Base interactions energy: -260.519 where: short stacking energy: -111.754 Base-Backbone interact. energy: 2.146 local terms energy: -126.261236 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -525.911529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.911529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.264788 (E_RNA) where: Base-Base interactions energy: -356.632 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.252 local terms energy: -175.380768 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -496.252470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.252470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.422658 (E_RNA) where: Base-Base interactions energy: -336.183 where: short stacking energy: -153.717 Base-Backbone interact. energy: 0.038 local terms energy: -160.278431 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -43.037 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: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -475.574396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.574396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.679029 (E_RNA) where: Base-Base interactions energy: -309.746 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.615 local terms energy: -165.318074 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -33.898 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: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -454.155784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.155784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.311786 (E_RNA) where: Base-Base interactions energy: -307.126 where: short stacking energy: -137.364 Base-Backbone interact. energy: -0.411 local terms energy: -146.774390 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -32.556 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: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -446.593234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.593234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.933998 (E_RNA) where: Base-Base interactions energy: -305.787 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.942 local terms energy: -140.204611 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -37.233 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -408.606932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.606932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.808144 (E_RNA) where: Base-Base interactions energy: -267.784 where: short stacking energy: -116.338 Base-Backbone interact. energy: -0.660 local terms energy: -140.363602 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -26.860 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: 248 Temperature: 1.200000 Total energy: -407.027847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.027847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.338294 (E_RNA) where: Base-Base interactions energy: -272.579 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.295 local terms energy: -134.464896 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -31.546 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -403.749879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.749879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.941791 (E_RNA) where: Base-Base interactions energy: -277.225 where: short stacking energy: -107.091 Base-Backbone interact. energy: 2.179 local terms energy: -128.896011 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -26.937 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: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -386.047944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.047944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.046516 (E_RNA) where: Base-Base interactions energy: -255.564 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.043 local terms energy: -136.439201 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -366.658950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.658950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.224787 (E_RNA) where: Base-Base interactions energy: -241.918 where: short stacking energy: -100.890 Base-Backbone interact. energy: 0.217 local terms energy: -125.523819 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -532.761232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.761232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.575802 (E_RNA) where: Base-Base interactions energy: -353.962 where: short stacking energy: -163.308 Base-Backbone interact. energy: 0.161 local terms energy: -183.774607 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 4.815 (S_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: 249 Temperature: 0.950000 Total energy: -508.457609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.457609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.884054 (E_RNA) where: Base-Base interactions energy: -351.584 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.167 local terms energy: -157.133001 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -472.269615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.269615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.449112 (E_RNA) where: Base-Base interactions energy: -302.978 where: short stacking energy: -138.971 Base-Backbone interact. energy: -0.006 local terms energy: -169.464856 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -39.568 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: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -478.208929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.208929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.265451 (E_RNA) where: Base-Base interactions energy: -314.280 where: short stacking energy: -141.509 Base-Backbone interact. energy: 0.679 local terms energy: -164.663996 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -38.698 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: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -448.847473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.847473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.507627 (E_RNA) where: Base-Base interactions energy: -292.449 where: short stacking energy: -127.825 Base-Backbone interact. energy: -0.456 local terms energy: -156.602740 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -438.276424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.276424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.477815 (E_RNA) where: Base-Base interactions energy: -275.416 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.344 local terms energy: -162.717732 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -39.554 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: 249 Temperature: 1.200000 Total energy: -418.775743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.775743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.906245 (E_RNA) where: Base-Base interactions energy: -288.450 where: short stacking energy: -121.524 Base-Backbone interact. energy: -0.372 local terms energy: -130.084680 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -27.617 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -403.082073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.082073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.576371 (E_RNA) where: Base-Base interactions energy: -270.990 where: short stacking energy: -116.075 Base-Backbone interact. energy: 0.076 local terms energy: -137.662751 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -370.621465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.621465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.279937 (E_RNA) where: Base-Base interactions energy: -254.892 where: short stacking energy: -111.258 Base-Backbone interact. energy: -0.729 local terms energy: -115.658694 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -381.193285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.193285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.359548 (E_RNA) where: Base-Base interactions energy: -260.410 where: short stacking energy: -104.385 Base-Backbone interact. energy: -1.201 local terms energy: -119.748797 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -530.053005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.053005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.105165 (E_RNA) where: Base-Base interactions energy: -356.847 where: short stacking energy: -162.692 Base-Backbone interact. energy: -1.112 local terms energy: -178.146307 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 6.052 (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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -510.794476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.794476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.178016 (E_RNA) where: Base-Base interactions energy: -340.128 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.420 local terms energy: -170.630013 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -478.964612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.964612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.210801 (E_RNA) where: Base-Base interactions energy: -314.059 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.588 local terms energy: -164.563273 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -460.075651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.075651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.697959 (E_RNA) where: Base-Base interactions energy: -293.967 where: short stacking energy: -143.411 Base-Backbone interact. energy: 1.464 local terms energy: -168.195475 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -439.528550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.528550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.722760 (E_RNA) where: Base-Base interactions energy: -282.656 where: short stacking energy: -125.425 Base-Backbone interact. energy: -1.045 local terms energy: -156.022381 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -29.843 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: 250 Temperature: 1.150000 Total energy: -426.133408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.133408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.901383 (E_RNA) where: Base-Base interactions energy: -279.895 where: short stacking energy: -133.414 Base-Backbone interact. energy: -0.413 local terms energy: -146.593822 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -440.048873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.048873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.863117 (E_RNA) where: Base-Base interactions energy: -293.447 where: short stacking energy: -133.372 Base-Backbone interact. energy: -0.130 local terms energy: -152.286344 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 5.814 (S_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: 250 Temperature: 1.250000 Total energy: -405.563812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.563812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.666915 (E_RNA) where: Base-Base interactions energy: -276.055 where: short stacking energy: -124.843 Base-Backbone interact. energy: 0.009 local terms energy: -129.620938 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -32.541 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -425.675547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.675547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.104189 (E_RNA) where: Base-Base interactions energy: -286.163 where: short stacking energy: -120.324 Base-Backbone interact. energy: 0.407 local terms energy: -140.348707 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -386.760806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.760806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.412094 (E_RNA) where: Base-Base interactions energy: -248.409 where: short stacking energy: -103.700 Base-Backbone interact. energy: 0.931 local terms energy: -140.933942 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 1.651 (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: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -507.622076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.622076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.145140 (E_RNA) where: Base-Base interactions energy: -347.474 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.455 local terms energy: -165.215767 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -502.147655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.147655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.412679 (E_RNA) where: Base-Base interactions energy: -327.177 where: short stacking energy: -157.500 Base-Backbone interact. energy: -1.323 local terms energy: -173.912556 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -42.780 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: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -456.610491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.610491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.121832 (E_RNA) where: Base-Base interactions energy: -301.274 where: short stacking energy: -139.094 Base-Backbone interact. energy: -0.295 local terms energy: -155.552914 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -33.445 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: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -472.297595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.297595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.639636 (E_RNA) where: Base-Base interactions energy: -306.361 where: short stacking energy: -144.688 Base-Backbone interact. energy: 0.574 local terms energy: -166.852690 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -459.075290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.075290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.356293 (E_RNA) where: Base-Base interactions energy: -306.678 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.706 local terms energy: -151.971557 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -35.906 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -427.655226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.655226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.279163 (E_RNA) where: Base-Base interactions energy: -293.246 where: short stacking energy: -115.006 Base-Backbone interact. energy: -0.739 local terms energy: -134.294700 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -405.630831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.630831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.179943 (E_RNA) where: Base-Base interactions energy: -276.271 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.410 local terms energy: -135.498456 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 6.549 (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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -398.926555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.926555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.260030 (E_RNA) where: Base-Base interactions energy: -268.726 where: short stacking energy: -110.991 Base-Backbone interact. energy: 2.015 local terms energy: -132.549273 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -19.170 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -395.865193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.865193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.281279 (E_RNA) where: Base-Base interactions energy: -246.198 where: short stacking energy: -95.652 Base-Backbone interact. energy: -0.521 local terms energy: -149.562175 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -384.204661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.204661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.841580 (E_RNA) where: Base-Base interactions energy: -255.505 where: short stacking energy: -102.709 Base-Backbone interact. energy: 1.837 local terms energy: -131.172834 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -520.855881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.855881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.166666 (E_RNA) where: Base-Base interactions energy: -352.257 where: short stacking energy: -156.639 Base-Backbone interact. energy: -0.703 local terms energy: -174.207144 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 6.311 (S_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: 252 Temperature: 0.950000 Total energy: -507.726850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.726850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.127900 (E_RNA) where: Base-Base interactions energy: -328.327 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.028 local terms energy: -179.772788 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -43.832 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: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -488.620414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.620414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662232 (E_RNA) where: Base-Base interactions energy: -322.194 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.543 local terms energy: -165.924608 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -39.403 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: 252 Temperature: 1.050000 Total energy: -487.330608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.330608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.924754 (E_RNA) where: Base-Base interactions energy: -319.166 where: short stacking energy: -129.300 Base-Backbone interact. energy: 0.521 local terms energy: -169.280382 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -471.208092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.208092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.369597 (E_RNA) where: Base-Base interactions energy: -325.494 where: short stacking energy: -135.634 Base-Backbone interact. energy: 0.678 local terms energy: -146.553239 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -29.005 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -442.144758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.144758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.588539 (E_RNA) where: Base-Base interactions energy: -295.644 where: short stacking energy: -137.062 Base-Backbone interact. energy: -0.767 local terms energy: -146.177809 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -413.463722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.463722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.207669 (E_RNA) where: Base-Base interactions energy: -275.514 where: short stacking energy: -120.075 Base-Backbone interact. energy: -0.756 local terms energy: -137.936849 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -410.611393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.611393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.402608 (E_RNA) where: Base-Base interactions energy: -271.570 where: short stacking energy: -129.346 Base-Backbone interact. energy: -0.595 local terms energy: -145.236920 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -393.984419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.984419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.929766 (E_RNA) where: Base-Base interactions energy: -261.421 where: short stacking energy: -106.057 Base-Backbone interact. energy: -0.319 local terms energy: -133.189581 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -368.836498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.836498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.237440 (E_RNA) where: Base-Base interactions energy: -249.882 where: short stacking energy: -91.859 Base-Backbone interact. energy: 1.463 local terms energy: -120.817637 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -515.739882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.739882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.715382 (E_RNA) where: Base-Base interactions energy: -352.617 where: short stacking energy: -153.614 Base-Backbone interact. energy: -1.535 local terms energy: -168.563173 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 6.976 (S_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: 253 Temperature: 0.950000 Total energy: -506.280714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.280714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.291351 (E_RNA) where: Base-Base interactions energy: -332.448 where: short stacking energy: -150.696 Base-Backbone interact. energy: -1.113 local terms energy: -172.730151 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -44.100 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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -480.062846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.062846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.803717 (E_RNA) where: Base-Base interactions energy: -311.643 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.927 local terms energy: -168.233403 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -466.868238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.868238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.141930 (E_RNA) where: Base-Base interactions energy: -307.607 where: short stacking energy: -132.865 Base-Backbone interact. energy: -0.317 local terms energy: -159.217688 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -463.687446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.687446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.037064 (E_RNA) where: Base-Base interactions energy: -309.664 where: short stacking energy: -129.704 Base-Backbone interact. energy: 1.099 local terms energy: -155.472485 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -430.683467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.683467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.569598 (E_RNA) where: Base-Base interactions energy: -293.761 where: short stacking energy: -138.358 Base-Backbone interact. energy: 0.562 local terms energy: -138.370508 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -416.165978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.165978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.925136 (E_RNA) where: Base-Base interactions energy: -268.543 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.199 local terms energy: -148.183324 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -36.267 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: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -420.520790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.520790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.740345 (E_RNA) where: Base-Base interactions energy: -275.454 where: short stacking energy: -128.557 Base-Backbone interact. energy: 2.222 local terms energy: -147.507585 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -34.660 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: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -386.135285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.135285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.564555 (E_RNA) where: Base-Base interactions energy: -270.302 where: short stacking energy: -108.819 Base-Backbone interact. energy: 0.577 local terms energy: -121.839338 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -374.169652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.169652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.132639 (E_RNA) where: Base-Base interactions energy: -250.418 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.194 local terms energy: -124.521334 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -524.734762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.734762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.332704 (E_RNA) where: Base-Base interactions energy: -354.123 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.037 local terms energy: -177.172753 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 6.598 (S_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: 254 Temperature: 0.950000 Total energy: -491.844002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.844002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.034785 (E_RNA) where: Base-Base interactions energy: -330.980 where: short stacking energy: -135.892 Base-Backbone interact. energy: 0.413 local terms energy: -161.468644 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -31.233 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -494.783870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.783870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.315123 (E_RNA) where: Base-Base interactions energy: -322.472 where: short stacking energy: -140.893 Base-Backbone interact. energy: 0.324 local terms energy: -173.167554 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -43.907 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -474.755630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.755630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.161111 (E_RNA) where: Base-Base interactions energy: -308.666 where: short stacking energy: -144.415 Base-Backbone interact. energy: 0.488 local terms energy: -166.983428 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -473.057712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.057712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.481036 (E_RNA) where: Base-Base interactions energy: -317.717 where: short stacking energy: -138.581 Base-Backbone interact. energy: -0.223 local terms energy: -155.540929 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -436.813394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.813394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.979419 (E_RNA) where: Base-Base interactions energy: -302.764 where: short stacking energy: -115.636 Base-Backbone interact. energy: 3.219 local terms energy: -137.435053 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -426.327625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.327625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.354729 (E_RNA) where: Base-Base interactions energy: -267.801 where: short stacking energy: -116.087 Base-Backbone interact. energy: -0.065 local terms energy: -159.489244 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -406.560359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.560359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.130225 (E_RNA) where: Base-Base interactions energy: -270.503 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.243 local terms energy: -136.384450 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -385.736504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.736504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.022584 (E_RNA) where: Base-Base interactions energy: -250.959 where: short stacking energy: -101.053 Base-Backbone interact. energy: -1.498 local terms energy: -140.565660 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 7.286 (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: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -388.306022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.306022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.222272 (E_RNA) where: Base-Base interactions energy: -258.116 where: short stacking energy: -108.302 Base-Backbone interact. energy: -0.555 local terms energy: -130.551853 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -30.180 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -530.162645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.162645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.324105 (E_RNA) where: Base-Base interactions energy: -363.949 where: short stacking energy: -162.427 Base-Backbone interact. energy: 2.017 local terms energy: -175.392012 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 7.161 (S_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: 255 Temperature: 0.950000 Total energy: -501.085761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.085761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.450059 (E_RNA) where: Base-Base interactions energy: -331.838 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.190 local terms energy: -169.421668 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -514.959259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.959259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.096607 (E_RNA) where: Base-Base interactions energy: -340.667 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.605 local terms energy: -173.824125 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -45.210 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: 255 Temperature: 1.050000 Total energy: -487.953066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.953066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.388365 (E_RNA) where: Base-Base interactions energy: -336.904 where: short stacking energy: -140.231 Base-Backbone interact. energy: -0.113 local terms energy: -152.370652 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -457.632124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.632124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.783267 (E_RNA) where: Base-Base interactions energy: -301.041 where: short stacking energy: -137.208 Base-Backbone interact. energy: -1.137 local terms energy: -155.605578 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -451.720066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.720066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.587862 (E_RNA) where: Base-Base interactions energy: -313.291 where: short stacking energy: -128.185 Base-Backbone interact. energy: 0.353 local terms energy: -139.650349 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -429.066457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.066457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.271132 (E_RNA) where: Base-Base interactions energy: -288.149 where: short stacking energy: -123.807 Base-Backbone interact. energy: -0.605 local terms energy: -140.517155 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -32.500 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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -408.489788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.489788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.067840 (E_RNA) where: Base-Base interactions energy: -256.378 where: short stacking energy: -112.242 Base-Backbone interact. energy: -0.146 local terms energy: -152.543182 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -373.333201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.333201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.357627 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -111.553 Base-Backbone interact. energy: 1.810 local terms energy: -135.483874 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 6.024 (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: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -397.356588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.356588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.745987 (E_RNA) where: Base-Base interactions energy: -254.244 where: short stacking energy: -91.153 Base-Backbone interact. energy: -0.430 local terms energy: -143.072248 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -501.639384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.639384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.079111 (E_RNA) where: Base-Base interactions energy: -328.076 where: short stacking energy: -149.557 Base-Backbone interact. energy: -1.009 local terms energy: -172.994505 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -512.949272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.949272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.456550 (E_RNA) where: Base-Base interactions energy: -361.183 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.629 local terms energy: -157.644329 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -526.337768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.337768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.764059 (E_RNA) where: Base-Base interactions energy: -363.365 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.634 local terms energy: -162.765847 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -481.513009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.513009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.360138 (E_RNA) where: Base-Base interactions energy: -315.086 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.134 local terms energy: -167.139636 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -479.079438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.079438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.239992 (E_RNA) where: Base-Base interactions energy: -330.813 where: short stacking energy: -141.867 Base-Backbone interact. energy: -1.972 local terms energy: -149.455312 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 3.161 (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: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -462.470675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.470675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.708451 (E_RNA) where: Base-Base interactions energy: -313.043 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.890 local terms energy: -148.774686 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -38.497 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: 256 Temperature: 1.200000 Total energy: -402.546675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.546675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.052009 (E_RNA) where: Base-Base interactions energy: -265.709 where: short stacking energy: -125.256 Base-Backbone interact. energy: -1.359 local terms energy: -135.984420 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -408.156207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.156207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.403480 (E_RNA) where: Base-Base interactions energy: -271.577 where: short stacking energy: -120.411 Base-Backbone interact. energy: -0.588 local terms energy: -136.238387 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -393.225085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.225085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.450966 (E_RNA) where: Base-Base interactions energy: -259.767 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.758 local terms energy: -132.926090 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -28.329 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: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -367.580615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.580615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.994049 (E_RNA) where: Base-Base interactions energy: -244.369 where: short stacking energy: -114.680 Base-Backbone interact. energy: -0.683 local terms energy: -131.942654 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 9.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -502.883319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.883319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.083850 (E_RNA) where: Base-Base interactions energy: -338.307 where: short stacking energy: -135.440 Base-Backbone interact. energy: -1.807 local terms energy: -162.970294 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -517.140745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.140745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.269788 (E_RNA) where: Base-Base interactions energy: -344.780 where: short stacking energy: -151.439 Base-Backbone interact. energy: 0.153 local terms energy: -177.643527 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -498.431474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.431474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.600648 (E_RNA) where: Base-Base interactions energy: -331.864 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.553 local terms energy: -166.183930 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -33.574 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: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -487.232944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.232944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.511095 (E_RNA) where: Base-Base interactions energy: -334.263 where: short stacking energy: -149.455 Base-Backbone interact. energy: -0.926 local terms energy: -158.322384 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -459.669092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.669092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.049859 (E_RNA) where: Base-Base interactions energy: -313.395 where: short stacking energy: -125.030 Base-Backbone interact. energy: 1.461 local terms energy: -148.115841 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -27.724 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: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -418.176333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.176333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.680343 (E_RNA) where: Base-Base interactions energy: -271.911 where: short stacking energy: -123.952 Base-Backbone interact. energy: -1.266 local terms energy: -145.503749 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -415.546919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.546919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.833548 (E_RNA) where: Base-Base interactions energy: -258.962 where: short stacking energy: -110.563 Base-Backbone interact. energy: -1.083 local terms energy: -155.788569 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -33.730 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -397.945649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.945649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.522172 (E_RNA) where: Base-Base interactions energy: -264.588 where: short stacking energy: -104.801 Base-Backbone interact. energy: -0.104 local terms energy: -133.829705 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -25.147 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: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -392.490625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.702144 (E_RNA) where: Base-Base interactions energy: -261.022 where: short stacking energy: -111.683 Base-Backbone interact. energy: 1.692 local terms energy: -133.371850 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -23.504 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: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -384.673824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.673824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.589479 (E_RNA) where: Base-Base interactions energy: -252.656 where: short stacking energy: -102.226 Base-Backbone interact. energy: -0.621 local terms energy: -140.312120 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -516.222431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.222431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.974578 (E_RNA) where: Base-Base interactions energy: -344.162 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.281 local terms energy: -177.531057 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -493.145410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.145410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.282446 (E_RNA) where: Base-Base interactions energy: -333.729 where: short stacking energy: -143.257 Base-Backbone interact. energy: -0.216 local terms energy: -159.336696 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -35.653 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: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -511.112502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.112502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.059005 (E_RNA) where: Base-Base interactions energy: -349.871 where: short stacking energy: -142.128 Base-Backbone interact. energy: 1.687 local terms energy: -167.874712 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 4.947 (S_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: 258 Temperature: 1.050000 Total energy: -482.913616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.913616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.068414 (E_RNA) where: Base-Base interactions energy: -316.626 where: short stacking energy: -143.730 Base-Backbone interact. energy: 0.083 local terms energy: -166.525380 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -38.743 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: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -464.497363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.497363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.727954 (E_RNA) where: Base-Base interactions energy: -320.939 where: short stacking energy: -121.350 Base-Backbone interact. energy: -1.027 local terms energy: -142.761287 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -23.813 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -413.312337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.312337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.107421 (E_RNA) where: Base-Base interactions energy: -270.124 where: short stacking energy: -122.376 Base-Backbone interact. energy: 0.850 local terms energy: -144.833196 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -428.612886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.612886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.051538 (E_RNA) where: Base-Base interactions energy: -280.674 where: short stacking energy: -119.599 Base-Backbone interact. energy: 1.633 local terms energy: -150.010167 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -419.425607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.425607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.533154 (E_RNA) where: Base-Base interactions energy: -273.579 where: short stacking energy: -117.008 Base-Backbone interact. energy: -0.375 local terms energy: -145.579258 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -34.010 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -402.772919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.772919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870260 (E_RNA) where: Base-Base interactions energy: -266.653 where: short stacking energy: -106.404 Base-Backbone interact. energy: -0.442 local terms energy: -135.775603 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -28.545 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: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -386.487613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.715140 (E_RNA) where: Base-Base interactions energy: -261.495 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.162 local terms energy: -132.058285 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 7.228 (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: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -512.860273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.860273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484172 (E_RNA) where: Base-Base interactions energy: -336.408 where: short stacking energy: -151.645 Base-Backbone interact. energy: -0.587 local terms energy: -182.489242 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -511.473963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.473963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.351843 (E_RNA) where: Base-Base interactions energy: -341.860 where: short stacking energy: -142.135 Base-Backbone interact. energy: -0.586 local terms energy: -174.906039 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 5.878 (S_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: 259 Temperature: 1.000000 Total energy: -479.641134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.641134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.826757 (E_RNA) where: Base-Base interactions energy: -317.921 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.501 local terms energy: -161.404523 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -41.247 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: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -476.870418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.870418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.235259 (E_RNA) where: Base-Base interactions energy: -320.980 where: short stacking energy: -123.811 Base-Backbone interact. energy: -0.754 local terms energy: -155.502055 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -34.616 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -444.454665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.454665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.639649 (E_RNA) where: Base-Base interactions energy: -289.268 where: short stacking energy: -124.424 Base-Backbone interact. energy: -0.118 local terms energy: -155.253728 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -35.039 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: 259 Temperature: 1.150000 Total energy: -437.994314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.994314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.062271 (E_RNA) where: Base-Base interactions energy: -289.412 where: short stacking energy: -127.639 Base-Backbone interact. energy: -0.322 local terms energy: -148.327750 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -35.458 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: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -409.931409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.931409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.105547 (E_RNA) where: Base-Base interactions energy: -263.699 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.512 local terms energy: -145.894986 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -31.523 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: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -407.062729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.062729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.463273 (E_RNA) where: Base-Base interactions energy: -274.321 where: short stacking energy: -116.216 Base-Backbone interact. energy: -0.536 local terms energy: -132.605428 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -31.925 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: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -388.217341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.217341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.202446 (E_RNA) where: Base-Base interactions energy: -268.334 where: short stacking energy: -118.677 Base-Backbone interact. energy: -0.310 local terms energy: -120.558161 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -382.073153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.073153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.535180 (E_RNA) where: Base-Base interactions energy: -253.907 where: short stacking energy: -120.479 Base-Backbone interact. energy: 1.493 local terms energy: -137.121504 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -31.853 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: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -529.903124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.903124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.601460 (E_RNA) where: Base-Base interactions energy: -359.915 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.719 local terms energy: -173.967388 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 4.698 (S_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: 260 Temperature: 0.950000 Total energy: -512.420053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.420053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.135252 (E_RNA) where: Base-Base interactions energy: -362.647 where: short stacking energy: -158.989 Base-Backbone interact. energy: 0.428 local terms energy: -156.916909 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 6.715 (S_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: 260 Temperature: 1.000000 Total energy: -484.690879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.690879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.828401 (E_RNA) where: Base-Base interactions energy: -320.707 where: short stacking energy: -137.929 Base-Backbone interact. energy: -0.202 local terms energy: -163.919873 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -29.326 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -470.591896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.591896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.822836 (E_RNA) where: Base-Base interactions energy: -301.404 where: short stacking energy: -148.278 Base-Backbone interact. energy: -0.497 local terms energy: -169.922723 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -458.206908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.206908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.417301 (E_RNA) where: Base-Base interactions energy: -307.841 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.966 local terms energy: -149.609954 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -32.225 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -430.207050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.207050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.929925 (E_RNA) where: Base-Base interactions energy: -284.520 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.925 local terms energy: -145.484594 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -398.790428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.790428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.984512 (E_RNA) where: Base-Base interactions energy: -260.752 where: short stacking energy: -124.615 Base-Backbone interact. energy: -0.611 local terms energy: -144.621590 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 7.194 (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: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -389.650342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.650342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.917531 (E_RNA) where: Base-Base interactions energy: -260.649 where: short stacking energy: -109.347 Base-Backbone interact. energy: -0.342 local terms energy: -128.926392 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -23.503 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: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -404.383852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.383852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.642828 (E_RNA) where: Base-Base interactions energy: -267.006 where: short stacking energy: -109.377 Base-Backbone interact. energy: 1.721 local terms energy: -139.358481 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -368.332354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.332354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.638273 (E_RNA) where: Base-Base interactions energy: -234.818 where: short stacking energy: -90.056 Base-Backbone interact. energy: -1.274 local terms energy: -132.545526 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -531.295702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.295702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.139004 (E_RNA) where: Base-Base interactions energy: -365.230 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.949 local terms energy: -169.960061 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 4.843 (S_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: 261 Temperature: 0.950000 Total energy: -502.231601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.231601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.347831 (E_RNA) where: Base-Base interactions energy: -337.423 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.521 local terms energy: -164.404137 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -35.398 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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -506.828180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.828180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.331814 (E_RNA) where: Base-Base interactions energy: -340.966 where: short stacking energy: -157.393 Base-Backbone interact. energy: -1.418 local terms energy: -171.948145 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 7.504 (S_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: 261 Temperature: 1.050000 Total energy: -457.032118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.032118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.229988 (E_RNA) where: Base-Base interactions energy: -300.124 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.917 local terms energy: -156.189187 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -38.002 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: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -443.465683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.465683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.748726 (E_RNA) where: Base-Base interactions energy: -287.118 where: short stacking energy: -132.931 Base-Backbone interact. energy: -1.690 local terms energy: -154.941223 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -38.053 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: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -434.040108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.040108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.486960 (E_RNA) where: Base-Base interactions energy: -278.142 where: short stacking energy: -126.398 Base-Backbone interact. energy: -0.931 local terms energy: -160.413432 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 5.447 (S_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: 261 Temperature: 1.200000 Total energy: -417.510482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.510482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.714230 (E_RNA) where: Base-Base interactions energy: -270.655 where: short stacking energy: -107.307 Base-Backbone interact. energy: -0.548 local terms energy: -146.511082 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -28.627 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -408.216682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.216682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.726447 (E_RNA) where: Base-Base interactions energy: -286.490 where: short stacking energy: -123.677 Base-Backbone interact. energy: -1.059 local terms energy: -121.177216 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -29.882 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: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -394.056000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.056000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.223075 (E_RNA) where: Base-Base interactions energy: -261.925 where: short stacking energy: -115.526 Base-Backbone interact. energy: -0.734 local terms energy: -131.564212 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -23.429 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: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -362.902307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.902307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.440457 (E_RNA) where: Base-Base interactions energy: -235.256 where: short stacking energy: -106.884 Base-Backbone interact. energy: -0.279 local terms energy: -131.905930 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -527.292318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.292318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.225346 (E_RNA) where: Base-Base interactions energy: -357.516 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.604 local terms energy: -176.105277 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 6.933 (S_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: 262 Temperature: 0.950000 Total energy: -510.040737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.040737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.312039 (E_RNA) where: Base-Base interactions energy: -332.584 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.136 local terms energy: -177.592932 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -38.285 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -513.746103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.746103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.559427 (E_RNA) where: Base-Base interactions energy: -354.412 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.184 local terms energy: -165.963246 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -469.749803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.749803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.919928 (E_RNA) where: Base-Base interactions energy: -307.518 where: short stacking energy: -131.595 Base-Backbone interact. energy: -0.849 local terms energy: -161.553473 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -441.744166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.744166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.393286 (E_RNA) where: Base-Base interactions energy: -293.352 where: short stacking energy: -140.520 Base-Backbone interact. energy: -0.280 local terms energy: -152.760951 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 4.649 (S_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: 262 Temperature: 1.150000 Total energy: -439.796051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.796051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.119645 (E_RNA) where: Base-Base interactions energy: -292.394 where: short stacking energy: -136.955 Base-Backbone interact. energy: -0.196 local terms energy: -147.528751 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -421.648177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.648177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.124212 (E_RNA) where: Base-Base interactions energy: -270.574 where: short stacking energy: -122.244 Base-Backbone interact. energy: 0.250 local terms energy: -153.799817 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 2.476 (S_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: 262 Temperature: 1.250000 Total energy: -411.728191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.728191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.251870 (E_RNA) where: Base-Base interactions energy: -267.372 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.309 local terms energy: -144.570424 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -383.020273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.020273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.435285 (E_RNA) where: Base-Base interactions energy: -248.162 where: short stacking energy: -100.608 Base-Backbone interact. energy: 1.113 local terms energy: -136.386289 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -371.705519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.705519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.159892 (E_RNA) where: Base-Base interactions energy: -240.534 where: short stacking energy: -99.741 Base-Backbone interact. energy: -1.625 local terms energy: -132.000742 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -527.261242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.261242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.832492 (E_RNA) where: Base-Base interactions energy: -356.189 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.397 local terms energy: -177.246291 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -506.084370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.084370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.762268 (E_RNA) where: Base-Base interactions energy: -342.486 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.020 local terms energy: -169.255386 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -519.612231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.612231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.693683 (E_RNA) where: Base-Base interactions energy: -365.028 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.004 local terms energy: -154.660841 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -42.798 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: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -461.587281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.587281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.651394 (E_RNA) where: Base-Base interactions energy: -296.933 where: short stacking energy: -131.957 Base-Backbone interact. energy: 2.521 local terms energy: -167.239863 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -34.457 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: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -463.594582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.594582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.606723 (E_RNA) where: Base-Base interactions energy: -309.791 where: short stacking energy: -141.096 Base-Backbone interact. energy: -0.879 local terms energy: -157.936772 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 5.012 (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: 263 Temperature: 1.150000 Total energy: -443.177088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.177088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.381533 (E_RNA) where: Base-Base interactions energy: -293.718 where: short stacking energy: -133.226 Base-Backbone interact. energy: -0.214 local terms energy: -149.449565 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -420.213454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.213454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.542762 (E_RNA) where: Base-Base interactions energy: -287.958 where: short stacking energy: -115.941 Base-Backbone interact. energy: -0.384 local terms energy: -132.200588 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -30.518 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -386.101250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.101250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.773393 (E_RNA) where: Base-Base interactions energy: -239.480 where: short stacking energy: -96.950 Base-Backbone interact. energy: -0.221 local terms energy: -152.073128 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 5.672 (S_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: 263 Temperature: 1.300000 Total energy: -403.166749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.166749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.335611 (E_RNA) where: Base-Base interactions energy: -260.753 where: short stacking energy: -113.990 Base-Backbone interact. energy: 1.155 local terms energy: -145.736954 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 2.169 (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: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -383.421800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.421800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.768100 (E_RNA) where: Base-Base interactions energy: -247.138 where: short stacking energy: -99.020 Base-Backbone interact. energy: 0.900 local terms energy: -137.530324 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -27.901 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -524.497727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.497727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.499792 (E_RNA) where: Base-Base interactions energy: -349.840 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.677 local terms energy: -179.982593 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 6.002 (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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -505.138783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.138783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.439709 (E_RNA) where: Base-Base interactions energy: -335.091 where: short stacking energy: -138.665 Base-Backbone interact. energy: -1.829 local terms energy: -173.519160 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 5.301 (S_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: -530.937909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.937909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.170470 (E_RNA) where: Base-Base interactions energy: -375.441 where: short stacking energy: -150.968 Base-Backbone interact. energy: -1.297 local terms energy: -154.432817 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -41.031 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: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -463.201564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.201564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.914573 (E_RNA) where: Base-Base interactions energy: -298.198 where: short stacking energy: -135.166 Base-Backbone interact. energy: -1.118 local terms energy: -164.598955 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -478.233775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.233775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.897773 (E_RNA) where: Base-Base interactions energy: -315.021 where: short stacking energy: -134.824 Base-Backbone interact. energy: -1.031 local terms energy: -167.845163 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 5.664 (S_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: 264 Temperature: 1.150000 Total energy: -454.469463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.469463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.020102 (E_RNA) where: Base-Base interactions energy: -296.520 where: short stacking energy: -145.188 Base-Backbone interact. energy: -0.540 local terms energy: -157.959920 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -42.198 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: 264 Temperature: 1.200000 Total energy: -435.845369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.845369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.002694 (E_RNA) where: Base-Base interactions energy: -277.623 where: short stacking energy: -113.731 Base-Backbone interact. energy: -2.339 local terms energy: -156.040738 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -36.476 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -399.093560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.093560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.725732 (E_RNA) where: Base-Base interactions energy: -265.513 where: short stacking energy: -106.337 Base-Backbone interact. energy: 1.415 local terms energy: -135.627475 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -16.874 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: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -380.515679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.515679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.000894 (E_RNA) where: Base-Base interactions energy: -255.208 where: short stacking energy: -108.382 Base-Backbone interact. energy: -1.055 local terms energy: -124.738778 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -390.383489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.383489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.707171 (E_RNA) where: Base-Base interactions energy: -248.428 where: short stacking energy: -110.714 Base-Backbone interact. energy: -0.745 local terms energy: -142.533886 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -533.431722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.431722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.985935 (E_RNA) where: Base-Base interactions energy: -361.226 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.811 local terms energy: -177.949300 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -546.792555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.792555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.941809 (E_RNA) where: Base-Base interactions energy: -383.740 where: short stacking energy: -158.341 Base-Backbone interact. energy: -0.155 local terms energy: -163.046108 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -40.285 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: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -506.555968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.555968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.086613 (E_RNA) where: Base-Base interactions energy: -359.799 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.314 local terms energy: -152.974507 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 6.531 (S_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: 265 Temperature: 1.050000 Total energy: -484.991906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.991906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.214570 (E_RNA) where: Base-Base interactions energy: -328.622 where: short stacking energy: -144.175 Base-Backbone interact. energy: -0.258 local terms energy: -161.335364 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 5.223 (S_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: 265 Temperature: 1.100000 Total energy: -463.208021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.208021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.323208 (E_RNA) where: Base-Base interactions energy: -301.246 where: short stacking energy: -132.753 Base-Backbone interact. energy: -0.700 local terms energy: -161.376906 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -433.692673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.692673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.988242 (E_RNA) where: Base-Base interactions energy: -281.683 where: short stacking energy: -118.850 Base-Backbone interact. energy: -0.714 local terms energy: -151.591419 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -33.399 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -413.255649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.255649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.440048 (E_RNA) where: Base-Base interactions energy: -278.769 where: short stacking energy: -111.268 Base-Backbone interact. energy: 2.620 local terms energy: -137.290905 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -381.334839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.334839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.980648 (E_RNA) where: Base-Base interactions energy: -259.552 where: short stacking energy: -96.131 Base-Backbone interact. energy: 1.434 local terms energy: -123.862123 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -385.211073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.211073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.195385 (E_RNA) where: Base-Base interactions energy: -260.035 where: short stacking energy: -112.849 Base-Backbone interact. energy: 0.463 local terms energy: -126.623308 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -373.619750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.619750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.676370 (E_RNA) where: Base-Base interactions energy: -243.574 where: short stacking energy: -96.848 Base-Backbone interact. energy: -0.754 local terms energy: -129.348430 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -18.457 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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -537.529833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.529833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637743 (E_RNA) where: Base-Base interactions energy: -371.271 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.944 local terms energy: -172.422277 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -522.600954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.600954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.938842 (E_RNA) where: Base-Base interactions energy: -361.641 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.188 local terms energy: -161.110486 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.338 (S_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: 266 Temperature: 1.000000 Total energy: -497.317631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.317631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.441630 (E_RNA) where: Base-Base interactions energy: -330.607 where: short stacking energy: -135.672 Base-Backbone interact. energy: -0.770 local terms energy: -171.064220 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -484.428399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.428399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.873614 (E_RNA) where: Base-Base interactions energy: -326.793 where: short stacking energy: -139.677 Base-Backbone interact. energy: -0.702 local terms energy: -163.378411 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 6.445 (S_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: 266 Temperature: 1.100000 Total energy: -454.630268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.630268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.911239 (E_RNA) where: Base-Base interactions energy: -312.871 where: short stacking energy: -134.235 Base-Backbone interact. energy: -0.264 local terms energy: -141.775958 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -30.303 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: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -433.567848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.567848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.705875 (E_RNA) where: Base-Base interactions energy: -287.803 where: short stacking energy: -126.417 Base-Backbone interact. energy: -0.478 local terms energy: -145.424950 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -34.929 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -412.786864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.786864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.579307 (E_RNA) where: Base-Base interactions energy: -267.613 where: short stacking energy: -123.647 Base-Backbone interact. energy: -1.357 local terms energy: -144.609417 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.792 (S_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: 266 Temperature: 1.250000 Total energy: -418.409069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.409069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.690503 (E_RNA) where: Base-Base interactions energy: -283.889 where: short stacking energy: -125.348 Base-Backbone interact. energy: -1.109 local terms energy: -133.692962 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -30.994 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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -410.371502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.371502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.125893 (E_RNA) where: Base-Base interactions energy: -267.379 where: short stacking energy: -110.550 Base-Backbone interact. energy: -0.361 local terms energy: -143.385327 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.754 (S_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: 266 Temperature: 1.350000 Total energy: -378.619280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.619280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.182542 (E_RNA) where: Base-Base interactions energy: -265.815 where: short stacking energy: -107.409 Base-Backbone interact. energy: -0.143 local terms energy: -113.224993 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -537.546075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.546075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.961840 (E_RNA) where: Base-Base interactions energy: -360.898 where: short stacking energy: -159.744 Base-Backbone interact. energy: -1.304 local terms energy: -181.760106 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -536.091860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.091860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.210431 (E_RNA) where: Base-Base interactions energy: -362.440 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.564 local terms energy: -182.205662 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.321 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -500.587922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.587922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.616959 (E_RNA) where: Base-Base interactions energy: -330.028 where: short stacking energy: -145.558 Base-Backbone interact. energy: -1.169 local terms energy: -169.419268 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -466.888537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.888537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.633009 (E_RNA) where: Base-Base interactions energy: -317.067 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.484 local terms energy: -156.082116 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -33.570 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: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -455.034686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.034686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.395196 (E_RNA) where: Base-Base interactions energy: -298.010 where: short stacking energy: -133.852 Base-Backbone interact. energy: -0.089 local terms energy: -157.296198 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -30.720 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: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -434.675730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.675730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.970628 (E_RNA) where: Base-Base interactions energy: -287.456 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.922 local terms energy: -146.593442 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -416.358813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.358813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.906729 (E_RNA) where: Base-Base interactions energy: -266.683 where: short stacking energy: -115.247 Base-Backbone interact. energy: -0.186 local terms energy: -150.037023 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -417.208496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.208496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.468996 (E_RNA) where: Base-Base interactions energy: -288.022 where: short stacking energy: -123.776 Base-Backbone interact. energy: -0.250 local terms energy: -129.197114 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -24.254 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -389.623206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.623206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.182096 (E_RNA) where: Base-Base interactions energy: -248.974 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.690 local terms energy: -140.517962 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -394.881147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.881147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.275292 (E_RNA) where: Base-Base interactions energy: -263.214 where: short stacking energy: -120.748 Base-Backbone interact. energy: -0.669 local terms energy: -131.392986 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -25.737 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: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -537.856332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.856332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.647304 (E_RNA) where: Base-Base interactions energy: -360.618 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.610 local terms energy: -184.419131 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -509.918387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.918387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054347 (E_RNA) where: Base-Base interactions energy: -339.092 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.201 local terms energy: -176.762126 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 6.136 (S_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: 268 Temperature: 1.000000 Total energy: -490.237450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.237450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.629470 (E_RNA) where: Base-Base interactions energy: -320.305 where: short stacking energy: -142.587 Base-Backbone interact. energy: -0.629 local terms energy: -174.694811 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -472.712989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.712989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.973818 (E_RNA) where: Base-Base interactions energy: -315.933 where: short stacking energy: -124.365 Base-Backbone interact. energy: -1.008 local terms energy: -156.032873 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -27.832 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: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -463.686400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.686400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.978710 (E_RNA) where: Base-Base interactions energy: -298.479 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.389 local terms energy: -165.110836 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -436.960673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.960673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.799194 (E_RNA) where: Base-Base interactions energy: -301.324 where: short stacking energy: -129.705 Base-Backbone interact. energy: 1.654 local terms energy: -138.128944 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.839 (S_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: 268 Temperature: 1.200000 Total energy: -425.553066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.553066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.025050 (E_RNA) where: Base-Base interactions energy: -285.551 where: short stacking energy: -121.030 Base-Backbone interact. energy: -1.135 local terms energy: -139.339793 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -32.472 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -411.621574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.621574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.147614 (E_RNA) where: Base-Base interactions energy: -272.914 where: short stacking energy: -110.237 Base-Backbone interact. energy: -0.309 local terms energy: -138.924592 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -393.013183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.013183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.086268 (E_RNA) where: Base-Base interactions energy: -273.276 where: short stacking energy: -111.877 Base-Backbone interact. energy: -0.353 local terms energy: -119.456986 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -24.180 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: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -371.039870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.039870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.050444 (E_RNA) where: Base-Base interactions energy: -246.933 where: short stacking energy: -93.042 Base-Backbone interact. energy: -0.218 local terms energy: -124.899228 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 1.011 (S_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: 269 Temperature: 0.900000 Total energy: -528.344560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.344560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.571421 (E_RNA) where: Base-Base interactions energy: -364.968 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.370 local terms energy: -169.234022 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -515.838158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.838158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.481444 (E_RNA) where: Base-Base interactions energy: -346.442 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.077 local terms energy: -174.962367 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -478.489341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.489341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.134890 (E_RNA) where: Base-Base interactions energy: -329.727 where: short stacking energy: -149.830 Base-Backbone interact. energy: -1.747 local terms energy: -151.660917 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -481.068480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.068480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.404078 (E_RNA) where: Base-Base interactions energy: -332.784 where: short stacking energy: -144.842 Base-Backbone interact. energy: 1.761 local terms energy: -150.381135 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -32.890 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: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -443.317915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.317915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.346524 (E_RNA) where: Base-Base interactions energy: -287.673 where: short stacking energy: -120.361 Base-Backbone interact. energy: -0.738 local terms energy: -154.935890 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -32.264 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: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -445.614973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.614973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.445974 (E_RNA) where: Base-Base interactions energy: -286.912 where: short stacking energy: -124.387 Base-Backbone interact. energy: -0.475 local terms energy: -159.059348 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -422.358847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.358847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.250628 (E_RNA) where: Base-Base interactions energy: -264.377 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.321 local terms energy: -158.553106 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -32.369 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: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -410.860828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.860828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.343293 (E_RNA) where: Base-Base interactions energy: -276.550 where: short stacking energy: -122.338 Base-Backbone interact. energy: -1.101 local terms energy: -133.691879 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -31.862 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -384.704644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.704644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.794767 (E_RNA) where: Base-Base interactions energy: -251.298 where: short stacking energy: -93.904 Base-Backbone interact. energy: -0.618 local terms energy: -133.878905 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 1.090 (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: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -390.516372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.516372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.733716 (E_RNA) where: Base-Base interactions energy: -263.304 where: short stacking energy: -112.850 Base-Backbone interact. energy: -0.664 local terms energy: -126.766094 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -18.154 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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -506.113368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.113368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.110181 (E_RNA) where: Base-Base interactions energy: -336.166 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.155 local terms energy: -175.789376 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 5.997 (S_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: 270 Temperature: 0.950000 Total energy: -521.909442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.909442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.130627 (E_RNA) where: Base-Base interactions energy: -359.596 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.883 local terms energy: -167.651707 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -465.222586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.222586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.703538 (E_RNA) where: Base-Base interactions energy: -305.954 where: short stacking energy: -119.879 Base-Backbone interact. energy: -0.511 local terms energy: -163.238558 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -488.834557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.834557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.861979 (E_RNA) where: Base-Base interactions energy: -332.900 where: short stacking energy: -132.040 Base-Backbone interact. energy: 0.203 local terms energy: -156.164787 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -37.924 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: 270 Temperature: 1.100000 Total energy: -432.966590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.966590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.250277 (E_RNA) where: Base-Base interactions energy: -281.974 where: short stacking energy: -125.946 Base-Backbone interact. energy: 1.515 local terms energy: -152.791609 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -423.190115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.190115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.588594 (E_RNA) where: Base-Base interactions energy: -281.744 where: short stacking energy: -127.843 Base-Backbone interact. energy: -1.086 local terms energy: -140.758967 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -32.875 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: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -445.403921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.403921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.699642 (E_RNA) where: Base-Base interactions energy: -291.759 where: short stacking energy: -127.533 Base-Backbone interact. energy: -0.347 local terms energy: -153.592890 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -411.627358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.627358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.851812 (E_RNA) where: Base-Base interactions energy: -277.320 where: short stacking energy: -117.769 Base-Backbone interact. energy: -1.252 local terms energy: -133.280169 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -26.604 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: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -380.606035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.606035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.795957 (E_RNA) where: Base-Base interactions energy: -262.787 where: short stacking energy: -99.445 Base-Backbone interact. energy: -0.754 local terms energy: -117.254650 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -25.519 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: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -381.995955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.995955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.386863 (E_RNA) where: Base-Base interactions energy: -255.602 where: short stacking energy: -106.509 Base-Backbone interact. energy: 0.308 local terms energy: -127.092785 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -520.714154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.714154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.298276 (E_RNA) where: Base-Base interactions energy: -353.378 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.407 local terms energy: -172.512744 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -516.710179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.710179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.326134 (E_RNA) where: Base-Base interactions energy: -353.486 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.777 local terms energy: -169.063283 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 6.616 (S_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: 271 Temperature: 1.000000 Total energy: -489.489484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.489484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.381268 (E_RNA) where: Base-Base interactions energy: -327.023 where: short stacking energy: -145.874 Base-Backbone interact. energy: -0.188 local terms energy: -168.170563 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 5.892 (S_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: 271 Temperature: 1.050000 Total energy: -485.293002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.293002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.504523 (E_RNA) where: Base-Base interactions energy: -337.377 where: short stacking energy: -115.573 Base-Backbone interact. energy: 0.586 local terms energy: -148.713882 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -30.430 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -459.726346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.726346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.916315 (E_RNA) where: Base-Base interactions energy: -314.107 where: short stacking energy: -140.262 Base-Backbone interact. energy: -1.454 local terms energy: -144.355277 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -34.090 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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -458.075788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.075788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.491052 (E_RNA) where: Base-Base interactions energy: -301.716 where: short stacking energy: -140.986 Base-Backbone interact. energy: 0.816 local terms energy: -157.591442 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -437.492357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.492357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.824607 (E_RNA) where: Base-Base interactions energy: -287.526 where: short stacking energy: -112.017 Base-Backbone interact. energy: -0.573 local terms energy: -149.726081 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -26.131 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: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -406.787353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.787353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.074242 (E_RNA) where: Base-Base interactions energy: -261.969 where: short stacking energy: -112.193 Base-Backbone interact. energy: -0.263 local terms energy: -144.842302 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -30.588 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -401.246363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.246363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.693596 (E_RNA) where: Base-Base interactions energy: -266.616 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.171 local terms energy: -134.906483 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -379.650595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.650595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.020228 (E_RNA) where: Base-Base interactions energy: -241.581 where: short stacking energy: -97.205 Base-Backbone interact. energy: -0.930 local terms energy: -137.509110 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -20.768 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: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -530.733302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.733302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.384329 (E_RNA) where: Base-Base interactions energy: -360.617 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.376 local terms energy: -175.391973 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 5.651 (S_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: 272 Temperature: 0.950000 Total energy: -498.123336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.123336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.461684 (E_RNA) where: Base-Base interactions energy: -343.616 where: short stacking energy: -151.616 Base-Backbone interact. energy: -1.446 local terms energy: -159.399664 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 6.338 (S_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: 272 Temperature: 1.000000 Total energy: -485.025533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.025533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.999766 (E_RNA) where: Base-Base interactions energy: -325.748 where: short stacking energy: -141.817 Base-Backbone interact. energy: -0.415 local terms energy: -164.836384 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -488.887147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.887147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.076506 (E_RNA) where: Base-Base interactions energy: -324.149 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.595 local terms energy: -164.333074 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -36.651 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: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -443.869342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.869342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.035237 (E_RNA) where: Base-Base interactions energy: -289.395 where: short stacking energy: -130.851 Base-Backbone interact. energy: -0.271 local terms energy: -154.368692 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -34.621 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: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -441.559765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.559765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.663645 (E_RNA) where: Base-Base interactions energy: -290.078 where: short stacking energy: -111.328 Base-Backbone interact. energy: -2.156 local terms energy: -149.430021 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -27.556 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: 272 Temperature: 1.200000 Total energy: -414.135674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.135674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.012228 (E_RNA) where: Base-Base interactions energy: -272.679 where: short stacking energy: -125.246 Base-Backbone interact. energy: 0.064 local terms energy: -142.397400 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -401.440999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.440999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.666875 (E_RNA) where: Base-Base interactions energy: -277.201 where: short stacking energy: -112.229 Base-Backbone interact. energy: -0.073 local terms energy: -125.392812 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -398.852463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.852463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.090119 (E_RNA) where: Base-Base interactions energy: -281.542 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.204 local terms energy: -117.343810 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -23.195 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: 272 Temperature: 1.350000 Total energy: -383.576606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.576606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.810774 (E_RNA) where: Base-Base interactions energy: -246.527 where: short stacking energy: -112.111 Base-Backbone interact. energy: 0.004 local terms energy: -138.287214 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -528.032921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.032921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.164047 (E_RNA) where: Base-Base interactions energy: -366.728 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.645 local terms energy: -166.790679 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 6.131 (S_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: 273 Temperature: 0.950000 Total energy: -510.333347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.333347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.083325 (E_RNA) where: Base-Base interactions energy: -345.681 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.250 local terms energy: -170.152841 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 5.750 (S_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: 273 Temperature: 1.000000 Total energy: -493.989722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.989722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.204494 (E_RNA) where: Base-Base interactions energy: -326.833 where: short stacking energy: -136.269 Base-Backbone interact. energy: -0.892 local terms energy: -171.480070 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 5.215 (S_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: 273 Temperature: 1.050000 Total energy: -486.680446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.680446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.880081 (E_RNA) where: Base-Base interactions energy: -326.910 where: short stacking energy: -140.024 Base-Backbone interact. energy: 1.062 local terms energy: -161.031765 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -467.408156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.408156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.739414 (E_RNA) where: Base-Base interactions energy: -315.820 where: short stacking energy: -136.849 Base-Backbone interact. energy: -0.778 local terms energy: -151.141940 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -445.403096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.403096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.977459 (E_RNA) where: Base-Base interactions energy: -301.991 where: short stacking energy: -152.254 Base-Backbone interact. energy: 0.346 local terms energy: -144.332189 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -423.533844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.533844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.804025 (E_RNA) where: Base-Base interactions energy: -274.336 where: short stacking energy: -112.055 Base-Backbone interact. energy: 1.592 local terms energy: -151.060246 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -407.591968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.591968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.195294 (E_RNA) where: Base-Base interactions energy: -268.285 where: short stacking energy: -108.553 Base-Backbone interact. energy: 1.188 local terms energy: -141.097921 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -392.996197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.996197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.342958 (E_RNA) where: Base-Base interactions energy: -249.867 where: short stacking energy: -111.881 Base-Backbone interact. energy: -0.348 local terms energy: -143.127638 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -23.872 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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -379.894848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.894848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.450724 (E_RNA) where: Base-Base interactions energy: -262.426 where: short stacking energy: -117.367 Base-Backbone interact. energy: 1.237 local terms energy: -120.261906 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 1.556 (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: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -523.332189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.332189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458583 (E_RNA) where: Base-Base interactions energy: -356.709 where: short stacking energy: -164.571 Base-Backbone interact. energy: -1.426 local terms energy: -171.322924 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 6.126 (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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -518.091088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.091088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.014088 (E_RNA) where: Base-Base interactions energy: -341.691 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.501 local terms energy: -181.821865 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 5.923 (S_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: 274 Temperature: 1.000000 Total energy: -507.883895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.883895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.018342 (E_RNA) where: Base-Base interactions energy: -346.351 where: short stacking energy: -158.735 Base-Backbone interact. energy: 1.126 local terms energy: -170.793248 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 8.134 (S_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: 274 Temperature: 1.050000 Total energy: -498.780977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.780977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.020836 (E_RNA) where: Base-Base interactions energy: -327.995 where: short stacking energy: -132.817 Base-Backbone interact. energy: -0.282 local terms energy: -170.743392 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -460.581965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.581965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.000112 (E_RNA) where: Base-Base interactions energy: -300.265 where: short stacking energy: -125.204 Base-Backbone interact. energy: -1.236 local terms energy: -159.498294 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -450.360373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.360373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.113626 (E_RNA) where: Base-Base interactions energy: -300.017 where: short stacking energy: -128.430 Base-Backbone interact. energy: -1.016 local terms energy: -150.080093 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -417.023969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.023969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.404818 (E_RNA) where: Base-Base interactions energy: -281.510 where: short stacking energy: -130.118 Base-Backbone interact. energy: 1.989 local terms energy: -137.883048 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -406.991651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.991651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.432175 (E_RNA) where: Base-Base interactions energy: -272.608 where: short stacking energy: -112.685 Base-Backbone interact. energy: -0.640 local terms energy: -134.184618 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -410.224542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.224542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.420466 (E_RNA) where: Base-Base interactions energy: -268.311 where: short stacking energy: -109.402 Base-Backbone interact. energy: 0.607 local terms energy: -142.716711 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -26.812 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: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -375.175735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.175735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.150563 (E_RNA) where: Base-Base interactions energy: -247.648 where: short stacking energy: -106.406 Base-Backbone interact. energy: -0.206 local terms energy: -128.296743 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -520.326124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.326124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.314274 (E_RNA) where: Base-Base interactions energy: -347.350 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.654 local terms energy: -177.309628 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 4.988 (S_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: 275 Temperature: 0.950000 Total energy: -510.757890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.757890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.405302 (E_RNA) where: Base-Base interactions energy: -348.830 where: short stacking energy: -146.524 Base-Backbone interact. energy: -0.169 local terms energy: -167.405351 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -510.428743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.428743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.219152 (E_RNA) where: Base-Base interactions energy: -340.405 where: short stacking energy: -142.669 Base-Backbone interact. energy: -1.323 local terms energy: -174.492039 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 5.790 (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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -467.388423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.388423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.700328 (E_RNA) where: Base-Base interactions energy: -317.383 where: short stacking energy: -129.398 Base-Backbone interact. energy: -0.357 local terms energy: -149.960194 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -31.233 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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -455.346204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.346204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.607780 (E_RNA) where: Base-Base interactions energy: -298.179 where: short stacking energy: -135.686 Base-Backbone interact. energy: 0.158 local terms energy: -157.587015 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -36.656 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -449.529355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.529355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.908904 (E_RNA) where: Base-Base interactions energy: -297.594 where: short stacking energy: -133.584 Base-Backbone interact. energy: 1.305 local terms energy: -153.619998 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -33.473 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -412.642563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.642563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.071098 (E_RNA) where: Base-Base interactions energy: -281.038 where: short stacking energy: -121.331 Base-Backbone interact. energy: -0.456 local terms energy: -132.577709 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -431.577070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.577070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.689585 (E_RNA) where: Base-Base interactions energy: -286.098 where: short stacking energy: -134.802 Base-Backbone interact. energy: -1.338 local terms energy: -144.253760 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -378.379899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.379899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.543944 (E_RNA) where: Base-Base interactions energy: -252.749 where: short stacking energy: -106.346 Base-Backbone interact. energy: 0.156 local terms energy: -125.950418 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -24.025 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: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -368.295486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.295486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.868817 (E_RNA) where: Base-Base interactions energy: -242.380 where: short stacking energy: -101.650 Base-Backbone interact. energy: -0.988 local terms energy: -125.500804 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -528.356604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.356604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.833356 (E_RNA) where: Base-Base interactions energy: -358.952 where: short stacking energy: -164.972 Base-Backbone interact. energy: -1.292 local terms energy: -173.589473 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 5.477 (S_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: 276 Temperature: 0.950000 Total energy: -514.186696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.186696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.166023 (E_RNA) where: Base-Base interactions energy: -356.173 where: short stacking energy: -147.123 Base-Backbone interact. energy: -0.548 local terms energy: -163.445128 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -510.823412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.823412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.342476 (E_RNA) where: Base-Base interactions energy: -347.238 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.356 local terms energy: -169.749174 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 6.519 (S_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: 276 Temperature: 1.050000 Total energy: -484.898580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.898580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.940328 (E_RNA) where: Base-Base interactions energy: -343.657 where: short stacking energy: -132.975 Base-Backbone interact. energy: 1.695 local terms energy: -142.978885 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -34.194 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: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -469.358692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.358692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.528563 (E_RNA) where: Base-Base interactions energy: -304.851 where: short stacking energy: -133.368 Base-Backbone interact. energy: -1.011 local terms energy: -163.666337 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -34.674 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: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -449.076340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.076340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.560483 (E_RNA) where: Base-Base interactions energy: -286.619 where: short stacking energy: -119.604 Base-Backbone interact. energy: -0.445 local terms energy: -162.496641 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -30.971 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -423.754449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.754449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.104782 (E_RNA) where: Base-Base interactions energy: -278.285 where: short stacking energy: -121.486 Base-Backbone interact. energy: -1.238 local terms energy: -145.581788 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -410.765587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.765587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.045434 (E_RNA) where: Base-Base interactions energy: -272.696 where: short stacking energy: -125.201 Base-Backbone interact. energy: -0.969 local terms energy: -137.379661 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -27.835 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -398.358399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.358399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.300972 (E_RNA) where: Base-Base interactions energy: -264.815 where: short stacking energy: -126.826 Base-Backbone interact. energy: 2.556 local terms energy: -137.042748 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.943 (S_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: 276 Temperature: 1.350000 Total energy: -351.390059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.390059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.655164 (E_RNA) where: Base-Base interactions energy: -232.300 where: short stacking energy: -91.785 Base-Backbone interact. energy: 0.141 local terms energy: -119.497045 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -17.631 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -515.482544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.482544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.255207 (E_RNA) where: Base-Base interactions energy: -342.844 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.708 local terms energy: -177.703681 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 5.773 (S_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: 277 Temperature: 0.950000 Total energy: -520.358537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.358537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.376169 (E_RNA) where: Base-Base interactions energy: -364.909 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.182 local terms energy: -161.285071 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 6.018 (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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -500.573381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.573381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.107713 (E_RNA) where: Base-Base interactions energy: -348.768 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.523 local terms energy: -156.816843 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 5.534 (S_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: 277 Temperature: 1.050000 Total energy: -468.158828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.158828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.698384 (E_RNA) where: Base-Base interactions energy: -316.890 where: short stacking energy: -138.269 Base-Backbone interact. energy: -1.646 local terms energy: -150.161699 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -468.604533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.604533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.757754 (E_RNA) where: Base-Base interactions energy: -310.651 where: short stacking energy: -122.910 Base-Backbone interact. energy: 0.645 local terms energy: -158.751718 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -31.387 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -454.353086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.353086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.010963 (E_RNA) where: Base-Base interactions energy: -308.824 where: short stacking energy: -126.476 Base-Backbone interact. energy: -1.319 local terms energy: -145.867622 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -424.322109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.322109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.800251 (E_RNA) where: Base-Base interactions energy: -281.418 where: short stacking energy: -121.834 Base-Backbone interact. energy: -0.222 local terms energy: -143.160047 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -413.532289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.532289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.765874 (E_RNA) where: Base-Base interactions energy: -272.203 where: short stacking energy: -115.160 Base-Backbone interact. energy: 0.178 local terms energy: -141.740097 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -30.247 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: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -380.906711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.906711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.754195 (E_RNA) where: Base-Base interactions energy: -271.989 where: short stacking energy: -106.495 Base-Backbone interact. energy: -1.826 local terms energy: -107.939748 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -393.087957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.087957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.791424 (E_RNA) where: Base-Base interactions energy: -254.469 where: short stacking energy: -115.773 Base-Backbone interact. energy: 5.052 local terms energy: -144.375024 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -518.356438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.356438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.129376 (E_RNA) where: Base-Base interactions energy: -348.835 where: short stacking energy: -144.623 Base-Backbone interact. energy: -0.411 local terms energy: -175.882661 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 6.773 (S_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: 278 Temperature: 0.950000 Total energy: -520.890049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.890049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.952081 (E_RNA) where: Base-Base interactions energy: -353.313 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.925 local terms energy: -171.714389 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 5.062 (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: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -483.267568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.267568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.602583 (E_RNA) where: Base-Base interactions energy: -334.033 where: short stacking energy: -129.466 Base-Backbone interact. energy: -0.108 local terms energy: -155.461858 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -453.000590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.000590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.606771 (E_RNA) where: Base-Base interactions energy: -303.650 where: short stacking energy: -142.818 Base-Backbone interact. energy: -0.868 local terms energy: -149.089004 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -462.063110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.063110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.220620 (E_RNA) where: Base-Base interactions energy: -307.351 where: short stacking energy: -121.355 Base-Backbone interact. energy: -1.552 local terms energy: -154.317486 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 1.158 (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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -460.247626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.247626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.426580 (E_RNA) where: Base-Base interactions energy: -325.466 where: short stacking energy: -125.051 Base-Backbone interact. energy: 2.075 local terms energy: -137.035590 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -413.744279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.744279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.048759 (E_RNA) where: Base-Base interactions energy: -267.967 where: short stacking energy: -108.120 Base-Backbone interact. energy: -0.535 local terms energy: -145.547483 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -31.719 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: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -422.834613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.834613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.224909 (E_RNA) where: Base-Base interactions energy: -279.160 where: short stacking energy: -124.226 Base-Backbone interact. energy: -0.504 local terms energy: -143.561659 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -31.443 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: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -400.695724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.695724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.218348 (E_RNA) where: Base-Base interactions energy: -269.703 where: short stacking energy: -109.506 Base-Backbone interact. energy: -0.737 local terms energy: -130.778231 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -397.875730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.875730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.183562 (E_RNA) where: Base-Base interactions energy: -276.392 where: short stacking energy: -113.360 Base-Backbone interact. energy: -0.359 local terms energy: -121.432564 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -528.454880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.454880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.155518 (E_RNA) where: Base-Base interactions energy: -365.942 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.511 local terms energy: -166.702182 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 4.701 (S_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: -520.246122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.246122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.773876 (E_RNA) where: Base-Base interactions energy: -361.751 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.100 local terms energy: -164.923145 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -497.174933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.174933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.556655 (E_RNA) where: Base-Base interactions energy: -348.942 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.483 local terms energy: -154.131984 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -481.577401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.577401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.663809 (E_RNA) where: Base-Base interactions energy: -325.845 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.851 local terms energy: -154.967271 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -39.240 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: 279 Temperature: 1.100000 Total energy: -460.843889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.843889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.858591 (E_RNA) where: Base-Base interactions energy: -312.334 where: short stacking energy: -121.614 Base-Backbone interact. energy: 0.548 local terms energy: -149.073301 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -33.329 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -464.965235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.965235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.169728 (E_RNA) where: Base-Base interactions energy: -306.743 where: short stacking energy: -137.163 Base-Backbone interact. energy: -0.569 local terms energy: -158.858228 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -417.687128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.687128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.163029 (E_RNA) where: Base-Base interactions energy: -280.592 where: short stacking energy: -111.725 Base-Backbone interact. energy: -1.121 local terms energy: -136.450375 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -28.595 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: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -419.926986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.926986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.117391 (E_RNA) where: Base-Base interactions energy: -274.674 where: short stacking energy: -125.398 Base-Backbone interact. energy: -0.392 local terms energy: -145.050691 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -32.723 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: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -391.810261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.810261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.025509 (E_RNA) where: Base-Base interactions energy: -258.903 where: short stacking energy: -99.193 Base-Backbone interact. energy: -0.603 local terms energy: -132.519309 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -27.978 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: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -373.011529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.011529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.505703 (E_RNA) where: Base-Base interactions energy: -244.572 where: short stacking energy: -110.625 Base-Backbone interact. energy: 4.456 local terms energy: -133.389444 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -24.006 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: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -523.255411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.255411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.189173 (E_RNA) where: Base-Base interactions energy: -366.711 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.734 local terms energy: -162.743436 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 6.934 (S_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: 280 Temperature: 0.950000 Total energy: -534.529238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.529238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.931331 (E_RNA) where: Base-Base interactions energy: -367.552 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.814 local terms energy: -173.565994 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 7.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -478.850664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.850664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.370935 (E_RNA) where: Base-Base interactions energy: -319.330 where: short stacking energy: -152.190 Base-Backbone interact. energy: 1.027 local terms energy: -161.067948 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -43.744 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -485.067062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.067062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.457063 (E_RNA) where: Base-Base interactions energy: -335.076 where: short stacking energy: -139.531 Base-Backbone interact. energy: -1.010 local terms energy: -155.371060 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 6.390 (S_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: 280 Temperature: 1.100000 Total energy: -477.252447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.252447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.536701 (E_RNA) where: Base-Base interactions energy: -327.526 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.247 local terms energy: -150.763901 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -443.242343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.242343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.454347 (E_RNA) where: Base-Base interactions energy: -307.920 where: short stacking energy: -131.394 Base-Backbone interact. energy: -0.674 local terms energy: -134.859630 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -34.072 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -416.389319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.389319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.760219 (E_RNA) where: Base-Base interactions energy: -287.980 where: short stacking energy: -122.790 Base-Backbone interact. energy: -0.649 local terms energy: -128.131548 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -35.151 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -413.192071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.192071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.380279 (E_RNA) where: Base-Base interactions energy: -281.685 where: short stacking energy: -117.525 Base-Backbone interact. energy: 1.536 local terms energy: -133.230961 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -28.331 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: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -393.768996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.768996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.509205 (E_RNA) where: Base-Base interactions energy: -276.585 where: short stacking energy: -125.742 Base-Backbone interact. energy: -0.530 local terms energy: -117.394183 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -381.261677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.261677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.948813 (E_RNA) where: Base-Base interactions energy: -253.297 where: short stacking energy: -108.894 Base-Backbone interact. energy: -1.395 local terms energy: -127.256581 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -545.717662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.717662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.380030 (E_RNA) where: Base-Base interactions energy: -377.861 where: short stacking energy: -161.575 Base-Backbone interact. energy: -1.081 local terms energy: -173.438194 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -544.526292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.526292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.898622 (E_RNA) where: Base-Base interactions energy: -381.449 where: short stacking energy: -151.461 Base-Backbone interact. energy: 1.073 local terms energy: -170.522258 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 6.372 (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: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -475.304894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.304894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.596592 (E_RNA) where: Base-Base interactions energy: -314.172 where: short stacking energy: -149.060 Base-Backbone interact. energy: 0.770 local terms energy: -162.194699 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -499.424192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.424192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.333157 (E_RNA) where: Base-Base interactions energy: -333.618 where: short stacking energy: -148.297 Base-Backbone interact. energy: -1.869 local terms energy: -168.846247 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 4.909 (S_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: 281 Temperature: 1.100000 Total energy: -475.714731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.714731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.807618 (E_RNA) where: Base-Base interactions energy: -320.684 where: short stacking energy: -136.081 Base-Backbone interact. energy: -2.621 local terms energy: -152.503208 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -35.341 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -437.317480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.317480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.498408 (E_RNA) where: Base-Base interactions energy: -281.030 where: short stacking energy: -122.697 Base-Backbone interact. energy: -0.483 local terms energy: -155.984919 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -34.205 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -445.687116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.687116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.799954 (E_RNA) where: Base-Base interactions energy: -298.439 where: short stacking energy: -126.123 Base-Backbone interact. energy: 1.893 local terms energy: -149.254324 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -37.031 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: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -405.834599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.834599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.381644 (E_RNA) where: Base-Base interactions energy: -268.977 where: short stacking energy: -118.702 Base-Backbone interact. energy: -0.242 local terms energy: -137.163375 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -389.954311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.954311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.183670 (E_RNA) where: Base-Base interactions energy: -237.924 where: short stacking energy: -101.677 Base-Backbone interact. energy: 1.412 local terms energy: -153.672292 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -29.124 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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -365.553883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.553883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.138100 (E_RNA) where: Base-Base interactions energy: -243.113 where: short stacking energy: -109.277 Base-Backbone interact. energy: 0.086 local terms energy: -124.111572 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 1.584 (S_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: -526.389853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.389853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.828069 (E_RNA) where: Base-Base interactions energy: -364.417 where: short stacking energy: -165.886 Base-Backbone interact. energy: 1.128 local terms energy: -169.538206 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 6.438 (S_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: 282 Temperature: 0.950000 Total energy: -525.021204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.021204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.928023 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -161.498 Base-Backbone interact. energy: 2.456 local terms energy: -171.344340 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -495.456573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.456573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.920992 (E_RNA) where: Base-Base interactions energy: -333.755 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.593 local terms energy: -168.572361 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -466.039505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.039505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.560034 (E_RNA) where: Base-Base interactions energy: -299.982 where: short stacking energy: -134.653 Base-Backbone interact. energy: 0.196 local terms energy: -167.774582 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 1.521 (S_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: 282 Temperature: 1.100000 Total energy: -482.147278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.147278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.204176 (E_RNA) where: Base-Base interactions energy: -317.914 where: short stacking energy: -129.198 Base-Backbone interact. energy: 0.158 local terms energy: -164.448093 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -32.114 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: 282 Temperature: 1.150000 Total energy: -420.517261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.517261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.699586 (E_RNA) where: Base-Base interactions energy: -272.409 where: short stacking energy: -119.387 Base-Backbone interact. energy: -0.856 local terms energy: -147.434463 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -27.987 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: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -417.199336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.199336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.296739 (E_RNA) where: Base-Base interactions energy: -280.227 where: short stacking energy: -134.307 Base-Backbone interact. energy: -0.768 local terms energy: -137.302098 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -29.314 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: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -402.758197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.758197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.891454 (E_RNA) where: Base-Base interactions energy: -282.794 where: short stacking energy: -130.380 Base-Backbone interact. energy: 2.369 local terms energy: -122.466333 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -402.085580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.085580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.789704 (E_RNA) where: Base-Base interactions energy: -263.760 where: short stacking energy: -112.312 Base-Backbone interact. energy: -1.776 local terms energy: -137.253728 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -363.078748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.078748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.652980 (E_RNA) where: Base-Base interactions energy: -235.861 where: short stacking energy: -94.514 Base-Backbone interact. energy: -0.904 local terms energy: -126.887596 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -508.405668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.405668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.415779 (E_RNA) where: Base-Base interactions energy: -342.948 where: short stacking energy: -151.286 Base-Backbone interact. energy: -0.108 local terms energy: -170.360074 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 5.010 (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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -512.831315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.831315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.422149 (E_RNA) where: Base-Base interactions energy: -344.017 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.785 local terms energy: -174.620189 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 6.591 (S_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: -502.305950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.305950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.345619 (E_RNA) where: Base-Base interactions energy: -339.546 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.584 local terms energy: -168.215391 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 6.040 (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: 283 Temperature: 1.050000 Total energy: -489.875463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.875463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.764246 (E_RNA) where: Base-Base interactions energy: -334.692 where: short stacking energy: -132.429 Base-Backbone interact. energy: -0.533 local terms energy: -155.539278 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -451.722742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.722742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.938087 (E_RNA) where: Base-Base interactions energy: -306.954 where: short stacking energy: -137.972 Base-Backbone interact. energy: -0.687 local terms energy: -144.297189 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -427.126804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.126804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.572504 (E_RNA) where: Base-Base interactions energy: -283.539 where: short stacking energy: -116.951 Base-Backbone interact. energy: -0.425 local terms energy: -143.608524 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -415.027307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.027307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.697284 (E_RNA) where: Base-Base interactions energy: -283.025 where: short stacking energy: -124.841 Base-Backbone interact. energy: 0.322 local terms energy: -132.993834 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -418.462611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.462611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.832965 (E_RNA) where: Base-Base interactions energy: -295.921 where: short stacking energy: -116.341 Base-Backbone interact. energy: 0.256 local terms energy: -123.168003 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -28.737 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: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -378.811458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.811458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.524403 (E_RNA) where: Base-Base interactions energy: -250.508 where: short stacking energy: -102.478 Base-Backbone interact. energy: -0.691 local terms energy: -128.325562 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -357.320384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.320384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.932892 (E_RNA) where: Base-Base interactions energy: -233.556 where: short stacking energy: -100.571 Base-Backbone interact. energy: -0.030 local terms energy: -125.347789 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 1.613 (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: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -530.903404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.903404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.259517 (E_RNA) where: Base-Base interactions energy: -366.645 where: short stacking energy: -155.381 Base-Backbone interact. energy: 0.567 local terms energy: -170.181674 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -509.371049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.371049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.414847 (E_RNA) where: Base-Base interactions energy: -332.576 where: short stacking energy: -153.121 Base-Backbone interact. energy: -1.482 local terms energy: -182.356997 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 7.044 (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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -513.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.516446 (E_RNA) where: Base-Base interactions energy: -341.165 where: short stacking energy: -145.502 Base-Backbone interact. energy: -1.777 local terms energy: -170.573889 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -480.604549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.604549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.315874 (E_RNA) where: Base-Base interactions energy: -326.869 where: short stacking energy: -147.709 Base-Backbone interact. energy: 0.487 local terms energy: -161.934572 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 7.711 (S_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: 284 Temperature: 1.100000 Total energy: -457.247488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.247488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.371742 (E_RNA) where: Base-Base interactions energy: -313.188 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.252 local terms energy: -143.931777 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -28.747 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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -436.234234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.234234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.889112 (E_RNA) where: Base-Base interactions energy: -295.811 where: short stacking energy: -137.807 Base-Backbone interact. energy: 0.652 local terms energy: -141.730010 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -456.744066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.744066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.236641 (E_RNA) where: Base-Base interactions energy: -305.260 where: short stacking energy: -130.258 Base-Backbone interact. energy: -0.470 local terms energy: -151.506859 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -413.153912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.153912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.694528 (E_RNA) where: Base-Base interactions energy: -274.368 where: short stacking energy: -107.353 Base-Backbone interact. energy: 1.051 local terms energy: -140.377035 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -402.405967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.405967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.963365 (E_RNA) where: Base-Base interactions energy: -263.118 where: short stacking energy: -97.748 Base-Backbone interact. energy: -0.023 local terms energy: -139.822783 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -371.859740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.859740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.331699 (E_RNA) where: Base-Base interactions energy: -249.180 where: short stacking energy: -102.285 Base-Backbone interact. energy: -0.268 local terms energy: -122.882942 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -26.137 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: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -513.638862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.638862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.178379 (E_RNA) where: Base-Base interactions energy: -351.235 where: short stacking energy: -144.805 Base-Backbone interact. energy: -1.142 local terms energy: -167.801026 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -516.956181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.956181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.218012 (E_RNA) where: Base-Base interactions energy: -336.891 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.360 local terms energy: -179.967380 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -496.627152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.627152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.098406 (E_RNA) where: Base-Base interactions energy: -334.195 where: short stacking energy: -151.349 Base-Backbone interact. energy: -1.247 local terms energy: -167.656796 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -492.253088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.253088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.307689 (E_RNA) where: Base-Base interactions energy: -330.518 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.278 local terms energy: -166.512160 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 5.055 (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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -468.685738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.685738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.595313 (E_RNA) where: Base-Base interactions energy: -315.762 where: short stacking energy: -131.743 Base-Backbone interact. energy: -0.695 local terms energy: -153.137843 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -432.791544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.791544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.247251 (E_RNA) where: Base-Base interactions energy: -293.984 where: short stacking energy: -129.572 Base-Backbone interact. energy: 0.027 local terms energy: -139.290633 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -23.875 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: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -422.668772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.668772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.936135 (E_RNA) where: Base-Base interactions energy: -275.941 where: short stacking energy: -120.520 Base-Backbone interact. energy: -1.334 local terms energy: -145.660970 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -27.397 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: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -404.472153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.472153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.061676 (E_RNA) where: Base-Base interactions energy: -272.951 where: short stacking energy: -117.436 Base-Backbone interact. energy: -1.523 local terms energy: -130.587516 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -383.479661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.479661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.428317 (E_RNA) where: Base-Base interactions energy: -258.118 where: short stacking energy: -105.639 Base-Backbone interact. energy: -1.266 local terms energy: -125.044180 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -378.934320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.934320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.529422 (E_RNA) where: Base-Base interactions energy: -243.125 where: short stacking energy: -105.465 Base-Backbone interact. energy: 0.108 local terms energy: -136.512521 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -23.286 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: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -528.221629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.221629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.572478 (E_RNA) where: Base-Base interactions energy: -365.028 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.883 local terms energy: -168.661647 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 6.351 (S_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: 286 Temperature: 0.950000 Total energy: -514.155553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.155553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.540998 (E_RNA) where: Base-Base interactions energy: -345.700 where: short stacking energy: -148.312 Base-Backbone interact. energy: -1.821 local terms energy: -167.020158 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -36.992 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -494.771433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.771433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.560412 (E_RNA) where: Base-Base interactions energy: -337.412 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.778 local terms energy: -161.370357 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -475.077570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.077570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.678813 (E_RNA) where: Base-Base interactions energy: -320.346 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.700 local terms energy: -159.632487 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 5.601 (S_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: 286 Temperature: 1.100000 Total energy: -461.499340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.499340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.157987 (E_RNA) where: Base-Base interactions energy: -307.381 where: short stacking energy: -134.445 Base-Backbone interact. energy: -1.095 local terms energy: -153.682526 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -451.518555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.518555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.791104 (E_RNA) where: Base-Base interactions energy: -300.994 where: short stacking energy: -124.103 Base-Backbone interact. energy: 1.469 local terms energy: -152.266312 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -29.566 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: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -437.312050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.312050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.463683 (E_RNA) where: Base-Base interactions energy: -300.291 where: short stacking energy: -131.350 Base-Backbone interact. energy: 1.247 local terms energy: -138.419070 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -382.566923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.566923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.739210 (E_RNA) where: Base-Base interactions energy: -258.987 where: short stacking energy: -124.954 Base-Backbone interact. energy: -0.682 local terms energy: -124.069770 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -391.647343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.647343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.808339 (E_RNA) where: Base-Base interactions energy: -260.101 where: short stacking energy: -116.191 Base-Backbone interact. energy: 0.356 local terms energy: -133.063929 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 1.161 (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: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -377.758176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.758176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.581639 (E_RNA) where: Base-Base interactions energy: -256.434 where: short stacking energy: -101.357 Base-Backbone interact. energy: -1.973 local terms energy: -120.174638 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -549.540688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.540688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.107172 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.647 local terms energy: -168.809418 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 5.566 (S_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: 287 Temperature: 0.950000 Total energy: -531.373369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.373369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.480598 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -156.145 Base-Backbone interact. energy: 0.722 local terms energy: -168.206247 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -41.201 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: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -499.057521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.057521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.153821 (E_RNA) where: Base-Base interactions energy: -338.763 where: short stacking energy: -146.089 Base-Backbone interact. energy: -0.260 local terms energy: -166.130708 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 6.096 (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: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -501.608106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.608106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.971319 (E_RNA) where: Base-Base interactions energy: -328.216 where: short stacking energy: -135.812 Base-Backbone interact. energy: -0.511 local terms energy: -179.244752 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 6.363 (S_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: 287 Temperature: 1.100000 Total energy: -451.402768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.402768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.822739 (E_RNA) where: Base-Base interactions energy: -293.295 where: short stacking energy: -124.203 Base-Backbone interact. energy: -0.757 local terms energy: -157.770264 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -36.336 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: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -440.587380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.587380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.289623 (E_RNA) where: Base-Base interactions energy: -280.725 where: short stacking energy: -121.880 Base-Backbone interact. energy: -1.717 local terms energy: -158.847349 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -411.861178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.861178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.154122 (E_RNA) where: Base-Base interactions energy: -280.799 where: short stacking energy: -121.581 Base-Backbone interact. energy: -0.558 local terms energy: -130.796984 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -32.314 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: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -399.580590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.580590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.291036 (E_RNA) where: Base-Base interactions energy: -274.492 where: short stacking energy: -114.984 Base-Backbone interact. energy: -0.480 local terms energy: -125.319343 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -378.873228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.873228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.150134 (E_RNA) where: Base-Base interactions energy: -244.107 where: short stacking energy: -102.209 Base-Backbone interact. energy: 1.181 local terms energy: -136.224545 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -23.915 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: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -380.511861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.511861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.062373 (E_RNA) where: Base-Base interactions energy: -249.844 where: short stacking energy: -102.280 Base-Backbone interact. energy: 0.861 local terms energy: -132.079607 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -25.560 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: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -536.164099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.164099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.265712 (E_RNA) where: Base-Base interactions energy: -358.401 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.967 local terms energy: -176.897199 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -41.398 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -537.522524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.522524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.952265 (E_RNA) where: Base-Base interactions energy: -368.830 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.175 local terms energy: -173.947549 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 5.430 (S_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: -499.823678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.823678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.727513 (E_RNA) where: Base-Base interactions energy: -340.579 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.342 local terms energy: -164.807065 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 5.904 (S_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: 288 Temperature: 1.050000 Total energy: -471.139893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.139893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.810435 (E_RNA) where: Base-Base interactions energy: -314.989 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.769 local terms energy: -161.051791 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 5.671 (S_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: 288 Temperature: 1.100000 Total energy: -450.873164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.873164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.011643 (E_RNA) where: Base-Base interactions energy: -299.705 where: short stacking energy: -133.613 Base-Backbone interact. energy: 1.012 local terms energy: -152.318900 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -29.107 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -454.339511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.339511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.508048 (E_RNA) where: Base-Base interactions energy: -305.666 where: short stacking energy: -140.343 Base-Backbone interact. energy: -0.623 local terms energy: -148.218980 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -42.211 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: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -410.704463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.704463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.888511 (E_RNA) where: Base-Base interactions energy: -271.382 where: short stacking energy: -113.973 Base-Backbone interact. energy: -0.485 local terms energy: -139.021015 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -411.630467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.630467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.145118 (E_RNA) where: Base-Base interactions energy: -257.744 where: short stacking energy: -122.979 Base-Backbone interact. energy: -1.048 local terms energy: -153.352990 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -365.851403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.851403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.724427 (E_RNA) where: Base-Base interactions energy: -237.276 where: short stacking energy: -106.081 Base-Backbone interact. energy: 3.457 local terms energy: -132.905097 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -389.129317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.129317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.722341 (E_RNA) where: Base-Base interactions energy: -249.925 where: short stacking energy: -101.070 Base-Backbone interact. energy: -1.641 local terms energy: -138.156188 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -538.999828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.999828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.353739 (E_RNA) where: Base-Base interactions energy: -371.623 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.190 local terms energy: -167.540241 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -505.735815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.735815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.789108 (E_RNA) where: Base-Base interactions energy: -353.996 where: short stacking energy: -139.674 Base-Backbone interact. energy: 1.797 local terms energy: -159.590706 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -32.233 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: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -507.422827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.422827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.341852 (E_RNA) where: Base-Base interactions energy: -343.054 where: short stacking energy: -144.183 Base-Backbone interact. energy: -1.039 local terms energy: -168.249347 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 4.919 (S_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: 289 Temperature: 1.050000 Total energy: -476.156636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.156636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.220351 (E_RNA) where: Base-Base interactions energy: -307.225 where: short stacking energy: -144.749 Base-Backbone interact. energy: -1.007 local terms energy: -167.988310 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -44.461 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: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -479.178598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.178598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.967161 (E_RNA) where: Base-Base interactions energy: -325.154 where: short stacking energy: -123.914 Base-Backbone interact. energy: -2.244 local terms energy: -156.569358 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 4.789 (S_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: -450.229391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.229391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.392020 (E_RNA) where: Base-Base interactions energy: -299.806 where: short stacking energy: -133.613 Base-Backbone interact. energy: 0.607 local terms energy: -151.192880 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -39.168 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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -423.297404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.297404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.353410 (E_RNA) where: Base-Base interactions energy: -265.108 where: short stacking energy: -121.175 Base-Backbone interact. energy: -0.511 local terms energy: -157.734663 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -29.339 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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -403.905956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.905956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.560112 (E_RNA) where: Base-Base interactions energy: -256.026 where: short stacking energy: -113.913 Base-Backbone interact. energy: -0.107 local terms energy: -148.427343 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -394.076408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.076408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.214459 (E_RNA) where: Base-Base interactions energy: -256.742 where: short stacking energy: -116.104 Base-Backbone interact. energy: -0.066 local terms energy: -138.406158 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -369.685043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.685043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.163834 (E_RNA) where: Base-Base interactions energy: -268.418 where: short stacking energy: -108.240 Base-Backbone interact. energy: -0.601 local terms energy: -101.144540 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -24.827 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: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -521.377166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.377166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.626861 (E_RNA) where: Base-Base interactions energy: -357.574 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.798 local terms energy: -168.254229 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -525.838716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.838716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.072821 (E_RNA) where: Base-Base interactions energy: -355.084 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.181 local terms energy: -170.808464 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -42.173 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -501.169259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.169259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.155461 (E_RNA) where: Base-Base interactions energy: -341.639 where: short stacking energy: -154.949 Base-Backbone interact. energy: 0.009 local terms energy: -165.525406 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 5.986 (S_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: 290 Temperature: 1.050000 Total energy: -460.852942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.852942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.436854 (E_RNA) where: Base-Base interactions energy: -298.705 where: short stacking energy: -138.069 Base-Backbone interact. energy: 0.753 local terms energy: -163.485035 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -458.091122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.091122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.384538 (E_RNA) where: Base-Base interactions energy: -322.209 where: short stacking energy: -137.924 Base-Backbone interact. energy: -0.933 local terms energy: -142.243004 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -446.303864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.303864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.029462 (E_RNA) where: Base-Base interactions energy: -302.115 where: short stacking energy: -121.007 Base-Backbone interact. energy: -1.161 local terms energy: -143.753584 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -411.356504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.356504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.947028 (E_RNA) where: Base-Base interactions energy: -282.872 where: short stacking energy: -122.269 Base-Backbone interact. energy: -0.119 local terms energy: -128.956005 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -391.632953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.632953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.811318 (E_RNA) where: Base-Base interactions energy: -263.706 where: short stacking energy: -118.085 Base-Backbone interact. energy: 3.195 local terms energy: -131.299493 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -28.755 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: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -406.755024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.755024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.151357 (E_RNA) where: Base-Base interactions energy: -264.220 where: short stacking energy: -112.431 Base-Backbone interact. energy: 0.798 local terms energy: -143.728926 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -361.537309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.537309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.877779 (E_RNA) where: Base-Base interactions energy: -227.913 where: short stacking energy: -93.279 Base-Backbone interact. energy: -0.275 local terms energy: -133.689682 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -19.021 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: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -533.861995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.861995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.147351 (E_RNA) where: Base-Base interactions energy: -377.674 where: short stacking energy: -148.949 Base-Backbone interact. energy: -0.455 local terms energy: -162.017943 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -515.917031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.917031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.530116 (E_RNA) where: Base-Base interactions energy: -360.393 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.660 local terms energy: -161.477857 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -516.068089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.068089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.276648 (E_RNA) where: Base-Base interactions energy: -342.274 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.854 local terms energy: -173.149286 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -480.421947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.421947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.733667 (E_RNA) where: Base-Base interactions energy: -321.162 where: short stacking energy: -139.437 Base-Backbone interact. energy: -0.576 local terms energy: -164.995905 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 6.312 (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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -464.771987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.771987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.228307 (E_RNA) where: Base-Base interactions energy: -307.240 where: short stacking energy: -140.664 Base-Backbone interact. energy: -1.361 local terms energy: -156.627766 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -35.897 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -425.363430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.363430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.985499 (E_RNA) where: Base-Base interactions energy: -289.153 where: short stacking energy: -125.879 Base-Backbone interact. energy: 0.861 local terms energy: -137.693334 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -430.698727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.698727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.960044 (E_RNA) where: Base-Base interactions energy: -282.943 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.762 local terms energy: -147.254433 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -30.103 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: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -402.219427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.219427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.856460 (E_RNA) where: Base-Base interactions energy: -262.289 where: short stacking energy: -118.746 Base-Backbone interact. energy: -0.350 local terms energy: -140.216871 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -397.780730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.780730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.061740 (E_RNA) where: Base-Base interactions energy: -258.219 where: short stacking energy: -101.066 Base-Backbone interact. energy: -0.367 local terms energy: -139.475510 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -33.863 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: 291 Temperature: 1.350000 Total energy: -380.128940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.128940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.212208 (E_RNA) where: Base-Base interactions energy: -249.865 where: short stacking energy: -108.538 Base-Backbone interact. energy: -0.740 local terms energy: -129.607271 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -28.487 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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -536.989636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.989636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.196982 (E_RNA) where: Base-Base interactions energy: -370.326 where: short stacking energy: -159.368 Base-Backbone interact. energy: 1.626 local terms energy: -175.496154 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 7.207 (S_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: 292 Temperature: 0.950000 Total energy: -521.399843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.399843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.184793 (E_RNA) where: Base-Base interactions energy: -351.003 where: short stacking energy: -142.193 Base-Backbone interact. energy: -1.520 local terms energy: -174.661962 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 5.785 (S_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: 292 Temperature: 1.000000 Total energy: -490.948990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.948990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.065826 (E_RNA) where: Base-Base interactions energy: -321.566 where: short stacking energy: -130.107 Base-Backbone interact. energy: -0.522 local terms energy: -174.977537 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 6.117 (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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -487.864393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.864393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.242950 (E_RNA) where: Base-Base interactions energy: -333.261 where: short stacking energy: -141.680 Base-Backbone interact. energy: 2.091 local terms energy: -157.072136 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -433.002054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.002054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.993880 (E_RNA) where: Base-Base interactions energy: -296.072 where: short stacking energy: -119.246 Base-Backbone interact. energy: -1.166 local terms energy: -136.756714 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -461.843793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.843793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.099018 (E_RNA) where: Base-Base interactions energy: -293.320 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.348 local terms energy: -168.430738 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -38.884 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: 292 Temperature: 1.200000 Total energy: -425.217298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.217298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.810060 (E_RNA) where: Base-Base interactions energy: -272.699 where: short stacking energy: -127.909 Base-Backbone interact. energy: 0.198 local terms energy: -153.308530 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -387.863355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.863355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.926175 (E_RNA) where: Base-Base interactions energy: -264.317 where: short stacking energy: -100.668 Base-Backbone interact. energy: 0.032 local terms energy: -123.641011 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -21.059 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: 292 Temperature: 1.300000 Total energy: -399.778717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.778717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.423627 (E_RNA) where: Base-Base interactions energy: -263.560 where: short stacking energy: -121.938 Base-Backbone interact. energy: 2.696 local terms energy: -139.559866 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -364.684593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.684593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.000051 (E_RNA) where: Base-Base interactions energy: -248.197 where: short stacking energy: -118.844 Base-Backbone interact. energy: -0.665 local terms energy: -116.137458 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -26.195 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: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -535.448444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.448444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.222303 (E_RNA) where: Base-Base interactions energy: -362.915 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.268 local terms energy: -178.039391 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 5.774 (S_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: 293 Temperature: 0.950000 Total energy: -509.285477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.285477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.877981 (E_RNA) where: Base-Base interactions energy: -344.667 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.822 local terms energy: -169.389669 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -496.219394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.219394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.272416 (E_RNA) where: Base-Base interactions energy: -337.630 where: short stacking energy: -140.904 Base-Backbone interact. energy: 0.491 local terms energy: -166.133482 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 7.053 (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: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -489.791003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.791003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.082322 (E_RNA) where: Base-Base interactions energy: -331.111 where: short stacking energy: -129.348 Base-Backbone interact. energy: -1.741 local terms energy: -157.229860 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -450.219879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.219879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.523786 (E_RNA) where: Base-Base interactions energy: -313.650 where: short stacking energy: -126.313 Base-Backbone interact. energy: -0.314 local terms energy: -136.559846 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -30.749 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -430.874151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.874151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.180670 (E_RNA) where: Base-Base interactions energy: -289.462 where: short stacking energy: -129.960 Base-Backbone interact. energy: -0.597 local terms energy: -141.121587 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -28.318 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: 293 Temperature: 1.200000 Total energy: -422.548568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.548568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.090394 (E_RNA) where: Base-Base interactions energy: -272.196 where: short stacking energy: -113.510 Base-Backbone interact. energy: -0.672 local terms energy: -150.222900 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -402.839226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.839226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.395152 (E_RNA) where: Base-Base interactions energy: -273.316 where: short stacking energy: -104.627 Base-Backbone interact. energy: 0.065 local terms energy: -130.143510 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -394.346203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.346203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.851055 (E_RNA) where: Base-Base interactions energy: -253.756 where: short stacking energy: -98.924 Base-Backbone interact. energy: -1.504 local terms energy: -140.590511 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 1.505 (S_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: 293 Temperature: 1.350000 Total energy: -392.728559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.728559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.894741 (E_RNA) where: Base-Base interactions energy: -273.298 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.217 local terms energy: -119.380362 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -525.273526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.273526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.193359 (E_RNA) where: Base-Base interactions energy: -353.475 where: short stacking energy: -157.135 Base-Backbone interact. energy: 1.325 local terms energy: -179.043269 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 5.920 (S_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: 294 Temperature: 0.950000 Total energy: -527.331824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.331824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.284176 (E_RNA) where: Base-Base interactions energy: -359.527 where: short stacking energy: -145.715 Base-Backbone interact. energy: -2.231 local terms energy: -170.526674 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 4.952 (S_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: 294 Temperature: 1.000000 Total energy: -500.737411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.737411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.858949 (E_RNA) where: Base-Base interactions energy: -335.758 where: short stacking energy: -137.957 Base-Backbone interact. energy: 1.180 local terms energy: -174.281078 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 8.122 (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: 294 Temperature: 1.050000 Total energy: -501.315978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.315978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.591977 (E_RNA) where: Base-Base interactions energy: -341.500 where: short stacking energy: -151.756 Base-Backbone interact. energy: -1.728 local terms energy: -158.363997 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -39.131 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: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -442.388067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.388067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.506513 (E_RNA) where: Base-Base interactions energy: -291.018 where: short stacking energy: -119.341 Base-Backbone interact. energy: 0.234 local terms energy: -151.722426 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -31.224 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: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -468.485483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.485483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.965350 (E_RNA) where: Base-Base interactions energy: -321.982 where: short stacking energy: -128.002 Base-Backbone interact. energy: 0.489 local terms energy: -147.472458 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -412.911045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.911045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.632270 (E_RNA) where: Base-Base interactions energy: -266.668 where: short stacking energy: -119.680 Base-Backbone interact. energy: -1.462 local terms energy: -145.502377 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.721 (S_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: 294 Temperature: 1.250000 Total energy: -422.781304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.781304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.497381 (E_RNA) where: Base-Base interactions energy: -271.093 where: short stacking energy: -112.732 Base-Backbone interact. energy: -1.306 local terms energy: -151.098415 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -387.223828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.223828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.927690 (E_RNA) where: Base-Base interactions energy: -256.145 where: short stacking energy: -106.511 Base-Backbone interact. energy: -0.202 local terms energy: -131.580504 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -376.912487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.912487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.409018 (E_RNA) where: Base-Base interactions energy: -252.157 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.640 local terms energy: -124.612353 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -531.996270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.996270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.309414 (E_RNA) where: Base-Base interactions energy: -364.297 where: short stacking energy: -161.244 Base-Backbone interact. energy: -1.193 local terms energy: -172.819657 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 6.313 (S_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: 295 Temperature: 0.950000 Total energy: -513.802877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.802877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.189421 (E_RNA) where: Base-Base interactions energy: -347.225 where: short stacking energy: -153.195 Base-Backbone interact. energy: -1.020 local terms energy: -171.943733 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 6.387 (S_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: 295 Temperature: 1.000000 Total energy: -496.663795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.663795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.635909 (E_RNA) where: Base-Base interactions energy: -348.690 where: short stacking energy: -141.480 Base-Backbone interact. energy: 0.140 local terms energy: -154.086062 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -466.432087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.432087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.366987 (E_RNA) where: Base-Base interactions energy: -327.938 where: short stacking energy: -141.548 Base-Backbone interact. energy: -0.277 local terms energy: -139.151977 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -440.285097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.285097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.976719 (E_RNA) where: Base-Base interactions energy: -294.417 where: short stacking energy: -115.094 Base-Backbone interact. energy: -0.247 local terms energy: -146.312645 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -455.755265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.755265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.240269 (E_RNA) where: Base-Base interactions energy: -305.235 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.302 local terms energy: -150.703688 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -418.500354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.500354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.007643 (E_RNA) where: Base-Base interactions energy: -278.102 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.275 local terms energy: -140.630637 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -36.991 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: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -395.285967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.285967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.582385 (E_RNA) where: Base-Base interactions energy: -258.945 where: short stacking energy: -105.100 Base-Backbone interact. energy: -1.524 local terms energy: -135.113423 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -26.704 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: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -380.990565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.990565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.654480 (E_RNA) where: Base-Base interactions energy: -257.100 where: short stacking energy: -111.170 Base-Backbone interact. energy: -0.537 local terms energy: -126.017647 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 2.664 (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: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -390.654016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.654016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.011742 (E_RNA) where: Base-Base interactions energy: -263.382 where: short stacking energy: -107.418 Base-Backbone interact. energy: -0.837 local terms energy: -126.792585 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -25.367 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: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -533.291667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.291667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.461173 (E_RNA) where: Base-Base interactions energy: -370.556 where: short stacking energy: -161.088 Base-Backbone interact. energy: 2.857 local terms energy: -171.762188 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 6.170 (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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -535.941832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.941832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.757162 (E_RNA) where: Base-Base interactions energy: -366.702 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.807 local terms energy: -173.247480 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -511.220593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.220593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.903088 (E_RNA) where: Base-Base interactions energy: -353.007 where: short stacking energy: -150.750 Base-Backbone interact. energy: -0.859 local terms energy: -164.036984 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 6.682 (S_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: 296 Temperature: 1.050000 Total energy: -491.961967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.961967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.059119 (E_RNA) where: Base-Base interactions energy: -339.177 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.463 local terms energy: -152.418834 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -40.218 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: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -444.962773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.962773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.600499 (E_RNA) where: Base-Base interactions energy: -304.492 where: short stacking energy: -118.930 Base-Backbone interact. energy: 1.618 local terms energy: -142.725732 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -448.763406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.763406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.888896 (E_RNA) where: Base-Base interactions energy: -287.370 where: short stacking energy: -126.386 Base-Backbone interact. energy: -0.169 local terms energy: -161.350140 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -40.761 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -437.080272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.080272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.345744 (E_RNA) where: Base-Base interactions energy: -291.458 where: short stacking energy: -125.815 Base-Backbone interact. energy: -0.611 local terms energy: -145.277376 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -32.770 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: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -408.189544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.189544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.519689 (E_RNA) where: Base-Base interactions energy: -278.852 where: short stacking energy: -130.929 Base-Backbone interact. energy: -0.175 local terms energy: -129.492788 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -412.257598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.257598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.979409 (E_RNA) where: Base-Base interactions energy: -286.973 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.284 local terms energy: -126.722113 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -373.482803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.482803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.141924 (E_RNA) where: Base-Base interactions energy: -242.208 where: short stacking energy: -97.552 Base-Backbone interact. energy: 0.707 local terms energy: -132.640775 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -535.012075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.012075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.082169 (E_RNA) where: Base-Base interactions energy: -365.160 where: short stacking energy: -148.356 Base-Backbone interact. energy: -1.822 local terms energy: -173.100502 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 5.070 (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: 297 Temperature: 0.950000 Total energy: -519.466095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.466095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.649686 (E_RNA) where: Base-Base interactions energy: -355.365 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.409 local terms energy: -168.875469 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 5.184 (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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -506.425673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.425673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.499719 (E_RNA) where: Base-Base interactions energy: -345.655 where: short stacking energy: -159.482 Base-Backbone interact. energy: -1.226 local terms energy: -166.619313 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 7.074 (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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -498.929189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.929189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.220760 (E_RNA) where: Base-Base interactions energy: -344.127 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.736 local terms energy: -154.358220 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -35.022 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -452.736879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.736879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.844456 (E_RNA) where: Base-Base interactions energy: -294.427 where: short stacking energy: -136.625 Base-Backbone interact. energy: -0.275 local terms energy: -158.142337 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -37.489 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: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -428.877114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.877114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.204232 (E_RNA) where: Base-Base interactions energy: -274.682 where: short stacking energy: -119.376 Base-Backbone interact. energy: 1.605 local terms energy: -156.126932 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -34.337 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: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -399.731837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.731837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.139580 (E_RNA) where: Base-Base interactions energy: -250.868 where: short stacking energy: -109.139 Base-Backbone interact. energy: -0.440 local terms energy: -148.831150 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -410.699782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.699782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.256054 (E_RNA) where: Base-Base interactions energy: -279.171 where: short stacking energy: -121.576 Base-Backbone interact. energy: 0.026 local terms energy: -132.111118 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -404.135469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.135469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.042153 (E_RNA) where: Base-Base interactions energy: -271.107 where: short stacking energy: -122.537 Base-Backbone interact. energy: -0.105 local terms energy: -133.830757 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -393.996181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.996181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.030324 (E_RNA) where: Base-Base interactions energy: -270.635 where: short stacking energy: -112.708 Base-Backbone interact. energy: -0.293 local terms energy: -123.102907 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -31.439 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: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -528.980964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.980964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.756573 (E_RNA) where: Base-Base interactions energy: -345.504 where: short stacking energy: -150.132 Base-Backbone interact. energy: -1.014 local terms energy: -188.239036 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 5.776 (S_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: 298 Temperature: 0.950000 Total energy: -524.169923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.169923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.493924 (E_RNA) where: Base-Base interactions energy: -364.564 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.867 local terms energy: -165.062581 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -506.808844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.808844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.026758 (E_RNA) where: Base-Base interactions energy: -347.813 where: short stacking energy: -151.752 Base-Backbone interact. energy: -1.054 local terms energy: -158.159716 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -33.767 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -509.349644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.349644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.742669 (E_RNA) where: Base-Base interactions energy: -358.677 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.206 local terms energy: -155.859912 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -444.003157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.003157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.489843 (E_RNA) where: Base-Base interactions energy: -286.310 where: short stacking energy: -144.073 Base-Backbone interact. energy: 0.898 local terms energy: -159.077598 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -443.477748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.477748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.701925 (E_RNA) where: Base-Base interactions energy: -297.839 where: short stacking energy: -126.542 Base-Backbone interact. energy: 1.056 local terms energy: -146.918500 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -402.109330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.109330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.735315 (E_RNA) where: Base-Base interactions energy: -267.306 where: short stacking energy: -112.800 Base-Backbone interact. energy: -0.291 local terms energy: -135.138718 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -391.360721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.360721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.540600 (E_RNA) where: Base-Base interactions energy: -251.169 where: short stacking energy: -102.203 Base-Backbone interact. energy: 1.749 local terms energy: -142.120706 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -21.067 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: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -386.452665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.452665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.029743 (E_RNA) where: Base-Base interactions energy: -259.248 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.613 local terms energy: -127.168093 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -27.186 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -375.152230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.152230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.965165 (E_RNA) where: Base-Base interactions energy: -254.598 where: short stacking energy: -101.337 Base-Backbone interact. energy: 3.705 local terms energy: -125.072737 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -518.347723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.347723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.071683 (E_RNA) where: Base-Base interactions energy: -359.891 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.772 local terms energy: -164.408223 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 6.724 (S_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: 299 Temperature: 0.950000 Total energy: -521.060263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.060263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.384217 (E_RNA) where: Base-Base interactions energy: -355.653 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.508 local terms energy: -165.223691 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -506.962017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.962017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.221256 (E_RNA) where: Base-Base interactions energy: -351.482 where: short stacking energy: -156.906 Base-Backbone interact. energy: 0.674 local terms energy: -162.413067 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 6.259 (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: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -456.737070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.737070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.957119 (E_RNA) where: Base-Base interactions energy: -295.597 where: short stacking energy: -150.338 Base-Backbone interact. energy: -2.520 local terms energy: -158.840759 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -38.991 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: 299 Temperature: 1.100000 Total energy: -479.765726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.765726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.392370 (E_RNA) where: Base-Base interactions energy: -318.842 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.568 local terms energy: -166.982967 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 6.627 (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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -435.481858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.481858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.032910 (E_RNA) where: Base-Base interactions energy: -305.367 where: short stacking energy: -116.650 Base-Backbone interact. energy: -0.259 local terms energy: -130.407055 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -23.063 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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -419.927767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.927767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.017490 (E_RNA) where: Base-Base interactions energy: -275.569 where: short stacking energy: -118.447 Base-Backbone interact. energy: 0.032 local terms energy: -145.479720 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 1.090 (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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -392.019025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.019025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.653035 (E_RNA) where: Base-Base interactions energy: -245.551 where: short stacking energy: -95.960 Base-Backbone interact. energy: 0.374 local terms energy: -147.476181 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -32.577 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: 299 Temperature: 1.300000 Total energy: -390.647440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.647440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.052382 (E_RNA) where: Base-Base interactions energy: -263.978 where: short stacking energy: -112.604 Base-Backbone interact. energy: -0.552 local terms energy: -126.522207 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -372.723725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.723725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.263653 (E_RNA) where: Base-Base interactions energy: -244.236 where: short stacking energy: -101.439 Base-Backbone interact. energy: -1.219 local terms energy: -127.809159 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -529.782913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.782913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.270187 (E_RNA) where: Base-Base interactions energy: -359.951 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.266 local terms energy: -175.052867 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -526.423112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.423112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.448628 (E_RNA) where: Base-Base interactions energy: -359.669 where: short stacking energy: -151.853 Base-Backbone interact. energy: -1.083 local terms energy: -165.696122 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -42.491 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: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -512.581899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.581899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.528742 (E_RNA) where: Base-Base interactions energy: -348.807 where: short stacking energy: -142.711 Base-Backbone interact. energy: -0.308 local terms energy: -169.413296 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 5.947 (S_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: 300 Temperature: 1.050000 Total energy: -460.554377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.554377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.279509 (E_RNA) where: Base-Base interactions energy: -305.047 where: short stacking energy: -133.621 Base-Backbone interact. energy: -1.028 local terms energy: -156.205157 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 1.725 (S_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: 300 Temperature: 1.100000 Total energy: -483.074856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.074856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.318423 (E_RNA) where: Base-Base interactions energy: -333.398 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.365 local terms energy: -155.556207 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -442.400968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.400968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.709395 (E_RNA) where: Base-Base interactions energy: -305.963 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.634 local terms energy: -137.112403 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 1.308 (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: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -386.697014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.697014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.350308 (E_RNA) where: Base-Base interactions energy: -243.877 where: short stacking energy: -109.038 Base-Backbone interact. energy: -0.467 local terms energy: -143.006295 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -399.115423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.115423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.434227 (E_RNA) where: Base-Base interactions energy: -267.310 where: short stacking energy: -104.859 Base-Backbone interact. energy: -1.884 local terms energy: -130.240018 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -26.871 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -380.714779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.714779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.802054 (E_RNA) where: Base-Base interactions energy: -250.380 where: short stacking energy: -99.932 Base-Backbone interact. energy: -0.066 local terms energy: -130.355996 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -25.209 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: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -364.802491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.802491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.095481 (E_RNA) where: Base-Base interactions energy: -235.264 where: short stacking energy: -97.824 Base-Backbone interact. energy: -0.874 local terms energy: -128.957877 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -24.327 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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -542.346544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.346544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.095320 (E_RNA) where: Base-Base interactions energy: -374.224 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.263 local terms energy: -173.608154 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -517.875296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.875296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.248145 (E_RNA) where: Base-Base interactions energy: -343.551 where: short stacking energy: -145.120 Base-Backbone interact. energy: 0.153 local terms energy: -174.849933 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -510.539010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.539010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.644965 (E_RNA) where: Base-Base interactions energy: -357.410 where: short stacking energy: -154.533 Base-Backbone interact. energy: -1.646 local terms energy: -157.588908 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 6.106 (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: 301 Temperature: 1.050000 Total energy: -490.667292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.667292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.476798 (E_RNA) where: Base-Base interactions energy: -329.534 where: short stacking energy: -135.756 Base-Backbone interact. energy: -0.335 local terms energy: -167.608155 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 6.810 (S_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: 301 Temperature: 1.100000 Total energy: -441.385134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.385134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.565655 (E_RNA) where: Base-Base interactions energy: -298.378 where: short stacking energy: -136.823 Base-Backbone interact. energy: -0.614 local terms energy: -142.573324 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -31.016 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: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -415.502180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.502180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.283154 (E_RNA) where: Base-Base interactions energy: -274.759 where: short stacking energy: -111.651 Base-Backbone interact. energy: -0.598 local terms energy: -140.926689 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -23.770 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -418.021872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.021872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.479908 (E_RNA) where: Base-Base interactions energy: -268.291 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.640 local terms energy: -149.549769 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -33.236 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -384.444052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.444052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.851279 (E_RNA) where: Base-Base interactions energy: -251.595 where: short stacking energy: -105.032 Base-Backbone interact. energy: -0.140 local terms energy: -134.116404 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 1.407 (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: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -379.561500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.561500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.395573 (E_RNA) where: Base-Base interactions energy: -244.935 where: short stacking energy: -96.408 Base-Backbone interact. energy: 0.331 local terms energy: -135.791157 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -379.682703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.682703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.239250 (E_RNA) where: Base-Base interactions energy: -238.313 where: short stacking energy: -97.157 Base-Backbone interact. energy: -0.211 local terms energy: -141.715917 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -538.900218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.900218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.257456 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.417 local terms energy: -173.508018 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -506.826439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.826439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.043025 (E_RNA) where: Base-Base interactions energy: -334.694 where: short stacking energy: -137.968 Base-Backbone interact. energy: -1.087 local terms energy: -171.262127 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -39.685 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: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -520.488318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.488318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.626362 (E_RNA) where: Base-Base interactions energy: -353.703 where: short stacking energy: -140.941 Base-Backbone interact. energy: -0.284 local terms energy: -171.638938 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 5.138 (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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -486.749964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.749964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.203998 (E_RNA) where: Base-Base interactions energy: -331.318 where: short stacking energy: -142.481 Base-Backbone interact. energy: -0.396 local terms energy: -161.490208 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 6.454 (S_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: 302 Temperature: 1.100000 Total energy: -460.088541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.088541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.131234 (E_RNA) where: Base-Base interactions energy: -304.610 where: short stacking energy: -131.085 Base-Backbone interact. energy: 0.225 local terms energy: -155.746688 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -37.009 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: 302 Temperature: 1.150000 Total energy: -425.068191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.068191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.459860 (E_RNA) where: Base-Base interactions energy: -269.765 where: short stacking energy: -120.766 Base-Backbone interact. energy: -2.805 local terms energy: -152.890522 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -406.982297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.982297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.578330 (E_RNA) where: Base-Base interactions energy: -271.636 where: short stacking energy: -112.176 Base-Backbone interact. energy: 0.028 local terms energy: -135.970333 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -397.897400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.897400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.100445 (E_RNA) where: Base-Base interactions energy: -262.617 where: short stacking energy: -110.213 Base-Backbone interact. energy: -1.525 local terms energy: -134.959252 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -381.555945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.555945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.703229 (E_RNA) where: Base-Base interactions energy: -249.256 where: short stacking energy: -95.100 Base-Backbone interact. energy: -0.534 local terms energy: -131.913249 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -23.175 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: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -374.043740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.043740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.540299 (E_RNA) where: Base-Base interactions energy: -246.150 where: short stacking energy: -96.689 Base-Backbone interact. energy: -1.131 local terms energy: -128.259196 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -522.074093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.074093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.124441 (E_RNA) where: Base-Base interactions energy: -347.477 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.386 local terms energy: -180.261307 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 6.050 (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: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -534.234488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.234488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.157559 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -165.351 Base-Backbone interact. energy: -1.166 local terms energy: -177.288299 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 5.923 (S_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: 303 Temperature: 1.000000 Total energy: -504.701678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.701678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.040471 (E_RNA) where: Base-Base interactions energy: -335.605 where: short stacking energy: -140.109 Base-Backbone interact. energy: -1.084 local terms energy: -168.351831 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -36.909 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: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -500.530909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.530909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.265507 (E_RNA) where: Base-Base interactions energy: -342.608 where: short stacking energy: -145.908 Base-Backbone interact. energy: -0.149 local terms energy: -163.508631 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -42.638 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: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -441.962368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.962368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.096055 (E_RNA) where: Base-Base interactions energy: -283.352 where: short stacking energy: -121.710 Base-Backbone interact. energy: -0.288 local terms energy: -158.456191 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -22.661 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: 303 Temperature: 1.150000 Total energy: -431.809135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.809135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.501663 (E_RNA) where: Base-Base interactions energy: -285.178 where: short stacking energy: -130.697 Base-Backbone interact. energy: -1.945 local terms energy: -145.379231 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -395.599747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.599747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.033017 (E_RNA) where: Base-Base interactions energy: -261.720 where: short stacking energy: -112.083 Base-Backbone interact. energy: 3.212 local terms energy: -137.524689 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -411.085259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.085259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.361797 (E_RNA) where: Base-Base interactions energy: -272.309 where: short stacking energy: -110.800 Base-Backbone interact. energy: -0.222 local terms energy: -138.830688 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -32.210 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: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -372.750365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.750365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.066748 (E_RNA) where: Base-Base interactions energy: -254.353 where: short stacking energy: -101.817 Base-Backbone interact. energy: -0.523 local terms energy: -118.190748 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -20.764 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: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -388.198090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.198090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.948998 (E_RNA) where: Base-Base interactions energy: -248.334 where: short stacking energy: -111.733 Base-Backbone interact. energy: -1.595 local terms energy: -139.019824 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -526.030839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.030839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.213263 (E_RNA) where: Base-Base interactions energy: -358.129 where: short stacking energy: -151.836 Base-Backbone interact. energy: -1.906 local terms energy: -172.178884 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -533.588449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.738161 (E_RNA) where: Base-Base interactions energy: -357.783 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.055 local terms energy: -181.900253 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 6.150 (S_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: 304 Temperature: 1.000000 Total energy: -499.621764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.621764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.340181 (E_RNA) where: Base-Base interactions energy: -339.922 where: short stacking energy: -146.550 Base-Backbone interact. energy: -1.202 local terms energy: -165.215889 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 6.718 (S_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: 304 Temperature: 1.050000 Total energy: -501.583403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.583403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.508077 (E_RNA) where: Base-Base interactions energy: -330.309 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.619 local terms energy: -171.580458 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -449.929578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.929578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.125673 (E_RNA) where: Base-Base interactions energy: -284.790 where: short stacking energy: -139.508 Base-Backbone interact. energy: 1.718 local terms energy: -168.054502 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -436.146826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.146826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.240509 (E_RNA) where: Base-Base interactions energy: -294.251 where: short stacking energy: -132.246 Base-Backbone interact. energy: -0.132 local terms energy: -141.858409 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -39.525 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -410.629797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.629797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.786781 (E_RNA) where: Base-Base interactions energy: -267.448 where: short stacking energy: -116.681 Base-Backbone interact. energy: -1.327 local terms energy: -142.011519 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -35.368 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: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -390.673306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.673306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.214621 (E_RNA) where: Base-Base interactions energy: -249.301 where: short stacking energy: -100.797 Base-Backbone interact. energy: -2.059 local terms energy: -139.854305 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -385.701795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.701795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.712062 (E_RNA) where: Base-Base interactions energy: -252.755 where: short stacking energy: -113.924 Base-Backbone interact. energy: 2.431 local terms energy: -136.388491 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -368.816229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.816229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.453447 (E_RNA) where: Base-Base interactions energy: -247.552 where: short stacking energy: -103.716 Base-Backbone interact. energy: -0.460 local terms energy: -121.441701 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -533.576673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.576673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.331995 (E_RNA) where: Base-Base interactions energy: -357.627 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.987 local terms energy: -180.717804 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 5.755 (S_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: 305 Temperature: 0.950000 Total energy: -533.708232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.708232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.423359 (E_RNA) where: Base-Base interactions energy: -356.326 where: short stacking energy: -137.382 Base-Backbone interact. energy: -0.624 local terms energy: -182.473602 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 5.715 (S_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: 305 Temperature: 1.000000 Total energy: -497.295575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.295575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.177052 (E_RNA) where: Base-Base interactions energy: -342.731 where: short stacking energy: -142.096 Base-Backbone interact. energy: -0.873 local terms energy: -160.573147 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -526.343605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.343605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.531414 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -143.445 Base-Backbone interact. energy: -1.188 local terms energy: -147.463544 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -40.739 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: 305 Temperature: 1.100000 Total energy: -430.103295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.103295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387014 (E_RNA) where: Base-Base interactions energy: -272.098 where: short stacking energy: -125.504 Base-Backbone interact. energy: -0.463 local terms energy: -157.825613 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -439.581474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.581474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.789604 (E_RNA) where: Base-Base interactions energy: -307.239 where: short stacking energy: -124.871 Base-Backbone interact. energy: 0.381 local terms energy: -133.932017 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 1.208 (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: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -426.893251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.893251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.514877 (E_RNA) where: Base-Base interactions energy: -280.770 where: short stacking energy: -114.433 Base-Backbone interact. energy: 0.868 local terms energy: -147.613103 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -401.860524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.860524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.276105 (E_RNA) where: Base-Base interactions energy: -257.756 where: short stacking energy: -109.518 Base-Backbone interact. energy: 2.257 local terms energy: -146.776284 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -392.219662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.219662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.658399 (E_RNA) where: Base-Base interactions energy: -263.695 where: short stacking energy: -121.730 Base-Backbone interact. energy: -0.064 local terms energy: -128.898547 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -382.337991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.337991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.590756 (E_RNA) where: Base-Base interactions energy: -250.234 where: short stacking energy: -107.274 Base-Backbone interact. energy: 0.945 local terms energy: -137.301566 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 4.253 (S_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: 306 Temperature: 0.900000 Total energy: -536.538334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.373516 (E_RNA) where: Base-Base interactions energy: -370.015 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.751 local terms energy: -171.607448 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 5.835 (S_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: 306 Temperature: 0.950000 Total energy: -532.171724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.171724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.576388 (E_RNA) where: Base-Base interactions energy: -364.785 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.156 local terms energy: -173.635773 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 6.405 (S_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: 306 Temperature: 1.000000 Total energy: -535.485692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.485692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.648443 (E_RNA) where: Base-Base interactions energy: -366.387 where: short stacking energy: -132.354 Base-Backbone interact. energy: -1.173 local terms energy: -168.088572 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -503.292013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.292013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.174684 (E_RNA) where: Base-Base interactions energy: -344.318 where: short stacking energy: -137.831 Base-Backbone interact. energy: -0.843 local terms energy: -163.013921 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 4.883 (S_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: 306 Temperature: 1.100000 Total energy: -453.587831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.587831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.675817 (E_RNA) where: Base-Base interactions energy: -307.662 where: short stacking energy: -128.921 Base-Backbone interact. energy: -0.288 local terms energy: -145.725437 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -427.313217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.313217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.619942 (E_RNA) where: Base-Base interactions energy: -273.851 where: short stacking energy: -121.763 Base-Backbone interact. energy: -0.815 local terms energy: -152.953066 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -34.471 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: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -401.049591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.049591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.664577 (E_RNA) where: Base-Base interactions energy: -267.631 where: short stacking energy: -101.571 Base-Backbone interact. energy: -0.414 local terms energy: -133.620348 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -419.562649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.562649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.898683 (E_RNA) where: Base-Base interactions energy: -284.739 where: short stacking energy: -114.863 Base-Backbone interact. energy: -0.539 local terms energy: -134.620771 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -33.166 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: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -413.920453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.920453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.040126 (E_RNA) where: Base-Base interactions energy: -284.152 where: short stacking energy: -110.220 Base-Backbone interact. energy: 2.325 local terms energy: -133.212578 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -24.286 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -388.091816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.091816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.352083 (E_RNA) where: Base-Base interactions energy: -257.179 where: short stacking energy: -105.103 Base-Backbone interact. energy: -0.375 local terms energy: -130.797962 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -26.476 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: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -529.937137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.937137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.733566 (E_RNA) where: Base-Base interactions energy: -359.856 where: short stacking energy: -148.459 Base-Backbone interact. energy: -2.363 local terms energy: -173.514401 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 5.796 (S_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: 307 Temperature: 0.950000 Total energy: -555.040729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.040729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.222353 (E_RNA) where: Base-Base interactions energy: -375.735 where: short stacking energy: -155.990 Base-Backbone interact. energy: -1.707 local terms energy: -177.779787 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -41.260 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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -514.232888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.232888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.457943 (E_RNA) where: Base-Base interactions energy: -357.265 where: short stacking energy: -156.258 Base-Backbone interact. energy: -2.075 local terms energy: -161.117982 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -39.238 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: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -483.845984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.845984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.243371 (E_RNA) where: Base-Base interactions energy: -326.995 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.774 local terms energy: -156.474304 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -476.464280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.464280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.691280 (E_RNA) where: Base-Base interactions energy: -330.919 where: short stacking energy: -137.963 Base-Backbone interact. energy: -1.399 local terms energy: -150.372405 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -411.011041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.011041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.425802 (E_RNA) where: Base-Base interactions energy: -274.519 where: short stacking energy: -115.722 Base-Backbone interact. energy: 0.857 local terms energy: -137.763406 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -404.979413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.979413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.269917 (E_RNA) where: Base-Base interactions energy: -255.776 where: short stacking energy: -109.689 Base-Backbone interact. energy: -0.754 local terms energy: -148.739640 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -33.052 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: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -393.416546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.416546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.705871 (E_RNA) where: Base-Base interactions energy: -256.676 where: short stacking energy: -105.677 Base-Backbone interact. energy: -0.426 local terms energy: -136.604227 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -19.077 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: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -405.739886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.739886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.315216 (E_RNA) where: Base-Base interactions energy: -269.440 where: short stacking energy: -118.438 Base-Backbone interact. energy: -0.279 local terms energy: -136.596333 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -363.866233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.866233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.837805 (E_RNA) where: Base-Base interactions energy: -237.355 where: short stacking energy: -111.366 Base-Backbone interact. energy: -0.583 local terms energy: -127.899881 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -531.684317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.684317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.196815 (E_RNA) where: Base-Base interactions energy: -359.389 where: short stacking energy: -143.779 Base-Backbone interact. energy: -0.341 local terms energy: -172.467241 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -523.628495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.628495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.639639 (E_RNA) where: Base-Base interactions energy: -369.873 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.518 local terms energy: -158.249317 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 5.011 (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: 308 Temperature: 1.000000 Total energy: -497.645372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.645372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.466399 (E_RNA) where: Base-Base interactions energy: -342.876 where: short stacking energy: -147.784 Base-Backbone interact. energy: -0.451 local terms energy: -161.139717 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -474.577775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.577775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.154415 (E_RNA) where: Base-Base interactions energy: -312.070 where: short stacking energy: -134.372 Base-Backbone interact. energy: -2.635 local terms energy: -160.449783 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -35.645 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -452.340694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.340694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.973612 (E_RNA) where: Base-Base interactions energy: -299.367 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.384 local terms energy: -153.223486 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -474.039177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.039177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.567375 (E_RNA) where: Base-Base interactions energy: -316.755 where: short stacking energy: -143.995 Base-Backbone interact. energy: -1.030 local terms energy: -162.782138 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 6.528 (S_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: 308 Temperature: 1.200000 Total energy: -435.810855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.810855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.042575 (E_RNA) where: Base-Base interactions energy: -283.866 where: short stacking energy: -122.244 Base-Backbone interact. energy: 0.125 local terms energy: -152.301294 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -33.299 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: 308 Temperature: 1.250000 Total energy: -415.394355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.394355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.830188 (E_RNA) where: Base-Base interactions energy: -263.632 where: short stacking energy: -112.386 Base-Backbone interact. energy: -0.083 local terms energy: -152.115230 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -396.333068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.333068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.819940 (E_RNA) where: Base-Base interactions energy: -262.324 where: short stacking energy: -113.803 Base-Backbone interact. energy: -1.850 local terms energy: -132.646071 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -364.041060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.041060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.661857 (E_RNA) where: Base-Base interactions energy: -244.037 where: short stacking energy: -91.608 Base-Backbone interact. energy: -1.031 local terms energy: -119.593960 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -530.097744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.097744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.259276 (E_RNA) where: Base-Base interactions energy: -355.806 where: short stacking energy: -148.771 Base-Backbone interact. energy: -1.701 local terms energy: -172.752817 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -33.967 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: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -502.641692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.641692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.933420 (E_RNA) where: Base-Base interactions energy: -337.621 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.599 local terms energy: -169.714221 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 5.292 (S_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: 309 Temperature: 1.000000 Total energy: -514.390960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.390960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.944627 (E_RNA) where: Base-Base interactions energy: -346.002 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.888 local terms energy: -174.054956 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 6.554 (S_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: 309 Temperature: 1.050000 Total energy: -472.095608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.095608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.410439 (E_RNA) where: Base-Base interactions energy: -323.966 where: short stacking energy: -130.062 Base-Backbone interact. energy: -0.648 local terms energy: -147.795950 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -29.408 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -446.181510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.181510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.537911 (E_RNA) where: Base-Base interactions energy: -311.487 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.681 local terms energy: -134.369370 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -480.566118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.566118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.076794 (E_RNA) where: Base-Base interactions energy: -331.336 where: short stacking energy: -142.149 Base-Backbone interact. energy: 0.024 local terms energy: -155.765447 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -411.994687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.994687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.459610 (E_RNA) where: Base-Base interactions energy: -265.315 where: short stacking energy: -105.463 Base-Backbone interact. energy: -1.575 local terms energy: -145.569712 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -24.074 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: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -409.486987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.486987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.922748 (E_RNA) where: Base-Base interactions energy: -270.367 where: short stacking energy: -110.435 Base-Backbone interact. energy: -0.412 local terms energy: -139.143562 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -399.391247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.391247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.722636 (E_RNA) where: Base-Base interactions energy: -269.423 where: short stacking energy: -112.186 Base-Backbone interact. energy: -0.942 local terms energy: -129.357325 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -24.432 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: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -382.820182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.820182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.414577 (E_RNA) where: Base-Base interactions energy: -263.246 where: short stacking energy: -103.706 Base-Backbone interact. energy: 0.082 local terms energy: -121.250551 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -514.318878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.318878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.563416 (E_RNA) where: Base-Base interactions energy: -349.220 where: short stacking energy: -153.594 Base-Backbone interact. energy: 0.267 local terms energy: -171.609843 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -516.296962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.296962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.485741 (E_RNA) where: Base-Base interactions energy: -344.042 where: short stacking energy: -142.574 Base-Backbone interact. energy: -1.413 local terms energy: -171.030428 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -503.869057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.869057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.851365 (E_RNA) where: Base-Base interactions energy: -350.340 where: short stacking energy: -147.285 Base-Backbone interact. energy: 1.213 local terms energy: -160.723860 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 5.982 (S_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: 310 Temperature: 1.050000 Total energy: -471.689893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.689893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.084244 (E_RNA) where: Base-Base interactions energy: -319.420 where: short stacking energy: -137.645 Base-Backbone interact. energy: -1.016 local terms energy: -151.648203 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -467.017373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.017373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.720311 (E_RNA) where: Base-Base interactions energy: -324.644 where: short stacking energy: -137.453 Base-Backbone interact. energy: -1.547 local terms energy: -146.529348 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 5.703 (S_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: 310 Temperature: 1.150000 Total energy: -467.566749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.566749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.030771 (E_RNA) where: Base-Base interactions energy: -320.328 where: short stacking energy: -151.463 Base-Backbone interact. energy: 0.883 local terms energy: -148.585312 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -426.418618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.418618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.926548 (E_RNA) where: Base-Base interactions energy: -282.959 where: short stacking energy: -129.949 Base-Backbone interact. energy: 0.253 local terms energy: -144.220352 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -394.758641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.758641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.328879 (E_RNA) where: Base-Base interactions energy: -262.760 where: short stacking energy: -112.087 Base-Backbone interact. energy: -1.036 local terms energy: -131.533084 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -391.451082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.451082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.697770 (E_RNA) where: Base-Base interactions energy: -265.575 where: short stacking energy: -113.782 Base-Backbone interact. energy: 0.543 local terms energy: -126.665426 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -30.096 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: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -370.690238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.690238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.359374 (E_RNA) where: Base-Base interactions energy: -246.784 where: short stacking energy: -104.764 Base-Backbone interact. energy: -0.157 local terms energy: -124.418281 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -533.436219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.436219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.568308 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -164.509 Base-Backbone interact. energy: 0.721 local terms energy: -170.326614 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 5.132 (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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -526.993518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.993518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.450957 (E_RNA) where: Base-Base interactions energy: -352.601 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.785 local terms energy: -178.064156 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 4.457 (S_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: 311 Temperature: 1.000000 Total energy: -498.787481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.787481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.988023 (E_RNA) where: Base-Base interactions energy: -339.042 where: short stacking energy: -129.151 Base-Backbone interact. energy: -1.364 local terms energy: -158.582349 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -30.552 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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -467.062854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.062854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.617283 (E_RNA) where: Base-Base interactions energy: -308.537 where: short stacking energy: -119.215 Base-Backbone interact. energy: -1.087 local terms energy: -157.993271 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -481.285049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.285049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.570750 (E_RNA) where: Base-Base interactions energy: -325.278 where: short stacking energy: -140.379 Base-Backbone interact. energy: -0.971 local terms energy: -162.321791 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 7.286 (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: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -453.730851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.730851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.890200 (E_RNA) where: Base-Base interactions energy: -299.636 where: short stacking energy: -139.457 Base-Backbone interact. energy: -0.591 local terms energy: -153.663008 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -42.455 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: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -412.111657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.111657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.193917 (E_RNA) where: Base-Base interactions energy: -279.743 where: short stacking energy: -128.740 Base-Backbone interact. energy: 1.370 local terms energy: -133.820773 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -32.072 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -411.037640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.037640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.573720 (E_RNA) where: Base-Base interactions energy: -268.710 where: short stacking energy: -111.183 Base-Backbone interact. energy: -0.582 local terms energy: -142.282378 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -387.094399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.094399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.445318 (E_RNA) where: Base-Base interactions energy: -264.238 where: short stacking energy: -111.670 Base-Backbone interact. energy: 0.159 local terms energy: -128.366399 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -367.022818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.022818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.029397 (E_RNA) where: Base-Base interactions energy: -237.602 where: short stacking energy: -104.156 Base-Backbone interact. energy: 2.997 local terms energy: -133.424768 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -525.132580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.132580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.029581 (E_RNA) where: Base-Base interactions energy: -352.070 where: short stacking energy: -157.917 Base-Backbone interact. energy: -3.651 local terms energy: -174.308896 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 4.897 (S_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: 312 Temperature: 0.950000 Total energy: -520.109334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.109334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.565363 (E_RNA) where: Base-Base interactions energy: -368.704 where: short stacking energy: -142.851 Base-Backbone interact. energy: -1.337 local terms energy: -154.524010 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 4.456 (S_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: 312 Temperature: 1.000000 Total energy: -475.315497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.315497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.108816 (E_RNA) where: Base-Base interactions energy: -319.348 where: short stacking energy: -118.509 Base-Backbone interact. energy: -1.668 local terms energy: -155.092813 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.793 (S_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: 312 Temperature: 1.050000 Total energy: -517.963220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.963220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.030400 (E_RNA) where: Base-Base interactions energy: -366.186 where: short stacking energy: -142.164 Base-Backbone interact. energy: 0.203 local terms energy: -152.047048 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -492.224178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.224178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.073034 (E_RNA) where: Base-Base interactions energy: -333.381 where: short stacking energy: -150.602 Base-Backbone interact. energy: -0.304 local terms energy: -163.388662 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 4.849 (S_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: -458.104899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.104899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.299442 (E_RNA) where: Base-Base interactions energy: -317.540 where: short stacking energy: -149.252 Base-Backbone interact. energy: -0.070 local terms energy: -140.689560 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -48.370 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: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -400.635285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.635285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.488758 (E_RNA) where: Base-Base interactions energy: -250.047 where: short stacking energy: -103.899 Base-Backbone interact. energy: -0.326 local terms energy: -151.115733 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -417.737731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.737731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.123754 (E_RNA) where: Base-Base interactions energy: -276.946 where: short stacking energy: -124.395 Base-Backbone interact. energy: 0.201 local terms energy: -141.378823 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -411.514958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.514958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.522717 (E_RNA) where: Base-Base interactions energy: -293.940 where: short stacking energy: -124.558 Base-Backbone interact. energy: -0.503 local terms energy: -126.079526 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 9.008 (S_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: 312 Temperature: 1.350000 Total energy: -374.830968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.830968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.583926 (E_RNA) where: Base-Base interactions energy: -246.321 where: short stacking energy: -96.877 Base-Backbone interact. energy: 2.288 local terms energy: -131.550888 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -514.011810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.011810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.978813 (E_RNA) where: Base-Base interactions energy: -356.774 where: short stacking energy: -147.694 Base-Backbone interact. energy: -0.970 local terms energy: -161.233855 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 4.967 (S_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: 313 Temperature: 0.950000 Total energy: -509.094071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.094071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.086437 (E_RNA) where: Base-Base interactions energy: -342.780 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.409 local terms energy: -172.897324 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 6.992 (S_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: -484.051058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.051058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.313873 (E_RNA) where: Base-Base interactions energy: -337.188 where: short stacking energy: -134.763 Base-Backbone interact. energy: 0.723 local terms energy: -147.849004 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -485.605702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.605702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.896593 (E_RNA) where: Base-Base interactions energy: -328.695 where: short stacking energy: -139.690 Base-Backbone interact. energy: -1.588 local terms energy: -160.613224 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -475.232420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.232420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.696696 (E_RNA) where: Base-Base interactions energy: -321.379 where: short stacking energy: -128.039 Base-Backbone interact. energy: -0.628 local terms energy: -153.689865 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -33.862 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: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -418.617718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.617718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.680590 (E_RNA) where: Base-Base interactions energy: -273.567 where: short stacking energy: -105.054 Base-Backbone interact. energy: -0.273 local terms energy: -144.840751 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -24.683 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: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -422.165145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.165145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.858212 (E_RNA) where: Base-Base interactions energy: -265.869 where: short stacking energy: -116.758 Base-Backbone interact. energy: -0.779 local terms energy: -156.210702 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -399.486980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.486980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.601103 (E_RNA) where: Base-Base interactions energy: -266.340 where: short stacking energy: -131.944 Base-Backbone interact. energy: -0.524 local terms energy: -138.736875 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -401.039375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.039375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.349215 (E_RNA) where: Base-Base interactions energy: -261.320 where: short stacking energy: -107.860 Base-Backbone interact. energy: -0.193 local terms energy: -139.836229 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -30.501 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -381.355036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.355036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.879946 (E_RNA) where: Base-Base interactions energy: -257.537 where: short stacking energy: -103.543 Base-Backbone interact. energy: -1.003 local terms energy: -123.339881 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -539.395058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.395058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.151457 (E_RNA) where: Base-Base interactions energy: -369.499 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.958 local terms energy: -173.694521 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -509.345972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.668347 (E_RNA) where: Base-Base interactions energy: -359.462 where: short stacking energy: -133.402 Base-Backbone interact. energy: 0.390 local terms energy: -154.596300 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -495.386942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.386942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.125922 (E_RNA) where: Base-Base interactions energy: -320.446 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.432 local terms energy: -175.247824 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -491.148557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.148557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.765204 (E_RNA) where: Base-Base interactions energy: -338.292 where: short stacking energy: -142.085 Base-Backbone interact. energy: -0.886 local terms energy: -158.587138 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 6.617 (S_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: 314 Temperature: 1.100000 Total energy: -483.027561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.027561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.067591 (E_RNA) where: Base-Base interactions energy: -330.923 where: short stacking energy: -130.255 Base-Backbone interact. energy: -0.735 local terms energy: -151.410005 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -29.072 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: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -417.912454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.912454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.345837 (E_RNA) where: Base-Base interactions energy: -275.478 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.219 local terms energy: -142.648622 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -426.731788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.731788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.452999 (E_RNA) where: Base-Base interactions energy: -283.279 where: short stacking energy: -131.426 Base-Backbone interact. energy: -0.667 local terms energy: -143.506444 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.721 (S_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: 314 Temperature: 1.250000 Total energy: -430.298726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.298726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.740270 (E_RNA) where: Base-Base interactions energy: -280.470 where: short stacking energy: -127.784 Base-Backbone interact. energy: -0.796 local terms energy: -156.474002 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -391.607200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.607200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.107820 (E_RNA) where: Base-Base interactions energy: -260.997 where: short stacking energy: -105.651 Base-Backbone interact. energy: 0.173 local terms energy: -131.283893 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -388.742748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.742748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.011533 (E_RNA) where: Base-Base interactions energy: -259.562 where: short stacking energy: -111.138 Base-Backbone interact. energy: -0.501 local terms energy: -128.948219 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -27.823 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: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -525.991681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.991681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.208471 (E_RNA) where: Base-Base interactions energy: -354.740 where: short stacking energy: -161.521 Base-Backbone interact. energy: -1.707 local terms energy: -175.760988 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -507.574331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.574331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.644342 (E_RNA) where: Base-Base interactions energy: -360.847 where: short stacking energy: -150.588 Base-Backbone interact. energy: 0.287 local terms energy: -153.084636 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -497.565420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.565420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.965380 (E_RNA) where: Base-Base interactions energy: -345.102 where: short stacking energy: -137.715 Base-Backbone interact. energy: 1.796 local terms energy: -154.659144 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -475.411499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.411499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.648124 (E_RNA) where: Base-Base interactions energy: -313.579 where: short stacking energy: -130.606 Base-Backbone interact. energy: -0.433 local terms energy: -161.636368 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -480.873368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.873368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.298836 (E_RNA) where: Base-Base interactions energy: -331.361 where: short stacking energy: -141.479 Base-Backbone interact. energy: -1.011 local terms energy: -154.927358 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -440.741318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.741318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.786090 (E_RNA) where: Base-Base interactions energy: -296.891 where: short stacking energy: -127.809 Base-Backbone interact. energy: -0.235 local terms energy: -144.660543 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -415.540302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.540302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.862156 (E_RNA) where: Base-Base interactions energy: -275.846 where: short stacking energy: -120.452 Base-Backbone interact. energy: 2.692 local terms energy: -142.708839 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -31.133 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -415.174199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.174199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.722559 (E_RNA) where: Base-Base interactions energy: -266.324 where: short stacking energy: -130.086 Base-Backbone interact. energy: -0.562 local terms energy: -148.835971 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -401.697447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.697447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.458566 (E_RNA) where: Base-Base interactions energy: -267.290 where: short stacking energy: -117.056 Base-Backbone interact. energy: -1.576 local terms energy: -138.592599 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -393.645384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.645384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.083801 (E_RNA) where: Base-Base interactions energy: -251.616 where: short stacking energy: -115.089 Base-Backbone interact. energy: -1.997 local terms energy: -140.471299 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -31.732 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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -536.518108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.518108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.717579 (E_RNA) where: Base-Base interactions energy: -359.022 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.120 local terms energy: -184.575237 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 7.199 (S_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: 316 Temperature: 0.950000 Total energy: -522.359260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.359260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.094131 (E_RNA) where: Base-Base interactions energy: -359.646 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.825 local terms energy: -167.623217 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -46.469 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: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -503.224569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.224569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.524082 (E_RNA) where: Base-Base interactions energy: -355.859 where: short stacking energy: -135.213 Base-Backbone interact. energy: -1.301 local terms energy: -146.364425 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -36.020 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: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -468.696668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.696668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.974716 (E_RNA) where: Base-Base interactions energy: -310.446 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.613 local terms energy: -157.915007 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -452.886886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.886886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.382667 (E_RNA) where: Base-Base interactions energy: -309.472 where: short stacking energy: -131.889 Base-Backbone interact. energy: 1.884 local terms energy: -145.794782 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -458.658970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.658970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.683962 (E_RNA) where: Base-Base interactions energy: -312.893 where: short stacking energy: -132.792 Base-Backbone interact. energy: -0.619 local terms energy: -152.171898 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 7.025 (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: 316 Temperature: 1.200000 Total energy: -407.554543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.554543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.614513 (E_RNA) where: Base-Base interactions energy: -277.002 where: short stacking energy: -110.724 Base-Backbone interact. energy: -0.860 local terms energy: -129.752096 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -20.407 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: 316 Temperature: 1.250000 Total energy: -406.294769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.294769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.472024 (E_RNA) where: Base-Base interactions energy: -274.416 where: short stacking energy: -114.356 Base-Backbone interact. energy: 0.420 local terms energy: -132.475729 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -21.321 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -388.680225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.680225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.049401 (E_RNA) where: Base-Base interactions energy: -248.298 where: short stacking energy: -102.323 Base-Backbone interact. energy: -0.427 local terms energy: -140.324363 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -27.933 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: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -374.097050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.097050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.005651 (E_RNA) where: Base-Base interactions energy: -241.107 where: short stacking energy: -111.260 Base-Backbone interact. energy: -2.527 local terms energy: -137.371743 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 6.909 (S_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: 317 Temperature: 0.900000 Total energy: -542.996605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.996605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.595348 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.286 local terms energy: -165.675868 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -521.546145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.546145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.677586 (E_RNA) where: Base-Base interactions energy: -354.458 where: short stacking energy: -136.506 Base-Backbone interact. energy: -1.575 local terms energy: -165.644301 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -37.912 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: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -516.243028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.243028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.183689 (E_RNA) where: Base-Base interactions energy: -365.818 where: short stacking energy: -150.737 Base-Backbone interact. energy: -0.443 local terms energy: -157.922849 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -460.443525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.443525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.898649 (E_RNA) where: Base-Base interactions energy: -300.452 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.115 local terms energy: -160.331420 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -424.753333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.753333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.023035 (E_RNA) where: Base-Base interactions energy: -281.113 where: short stacking energy: -126.268 Base-Backbone interact. energy: 0.570 local terms energy: -144.479678 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -29.960 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: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -481.188434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.188434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.845548 (E_RNA) where: Base-Base interactions energy: -331.798 where: short stacking energy: -141.577 Base-Backbone interact. energy: -1.715 local terms energy: -153.332434 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 5.657 (S_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: 317 Temperature: 1.200000 Total energy: -432.348584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.348584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.445232 (E_RNA) where: Base-Base interactions energy: -291.378 where: short stacking energy: -121.247 Base-Backbone interact. energy: -0.526 local terms energy: -140.541612 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -36.818 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: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -416.696861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.696861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.003728 (E_RNA) where: Base-Base interactions energy: -272.671 where: short stacking energy: -123.352 Base-Backbone interact. energy: -0.012 local terms energy: -144.320795 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -30.272 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: 317 Temperature: 1.300000 Total energy: -399.868481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.868481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.427526 (E_RNA) where: Base-Base interactions energy: -265.692 where: short stacking energy: -115.353 Base-Backbone interact. energy: -0.266 local terms energy: -134.468969 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -378.160936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.160936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.439869 (E_RNA) where: Base-Base interactions energy: -254.344 where: short stacking energy: -117.620 Base-Backbone interact. energy: -0.484 local terms energy: -129.611508 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 6.279 (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: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -550.425703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.425703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.462958 (E_RNA) where: Base-Base interactions energy: -372.600 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.962 local terms energy: -182.900469 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 6.037 (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: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -537.420626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.420626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.551000 (E_RNA) where: Base-Base interactions energy: -371.058 where: short stacking energy: -141.391 Base-Backbone interact. energy: -3.619 local terms energy: -162.873555 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -38.475 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -509.314608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.314608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.525247 (E_RNA) where: Base-Base interactions energy: -359.086 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.912 local terms energy: -155.527720 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -474.983892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.983892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.037762 (E_RNA) where: Base-Base interactions energy: -306.192 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.449 local terms energy: -168.396171 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -44.095 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -485.963917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.963917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.627843 (E_RNA) where: Base-Base interactions energy: -335.277 where: short stacking energy: -133.453 Base-Backbone interact. energy: 0.042 local terms energy: -156.391954 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 5.664 (S_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: 318 Temperature: 1.150000 Total energy: -422.051009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.051009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.401867 (E_RNA) where: Base-Base interactions energy: -276.185 where: short stacking energy: -111.074 Base-Backbone interact. energy: -0.353 local terms energy: -145.864266 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -434.085104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.085104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.417110 (E_RNA) where: Base-Base interactions energy: -280.462 where: short stacking energy: -116.020 Base-Backbone interact. energy: -0.336 local terms energy: -153.619088 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -31.833 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: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -402.505353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.505353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.693602 (E_RNA) where: Base-Base interactions energy: -269.584 where: short stacking energy: -116.243 Base-Backbone interact. energy: 1.114 local terms energy: -134.223578 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -28.171 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: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -379.391932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.391932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.831744 (E_RNA) where: Base-Base interactions energy: -249.590 where: short stacking energy: -98.644 Base-Backbone interact. energy: 0.101 local terms energy: -135.342282 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -386.139619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.139619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.260205 (E_RNA) where: Base-Base interactions energy: -270.970 where: short stacking energy: -102.111 Base-Backbone interact. energy: -2.117 local terms energy: -113.172461 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -16.659 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: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -528.483097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.483097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368748 (E_RNA) where: Base-Base interactions energy: -359.589 where: short stacking energy: -151.878 Base-Backbone interact. energy: 1.051 local terms energy: -175.831092 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 5.886 (S_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: 319 Temperature: 0.950000 Total energy: -509.476254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.476254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.582121 (E_RNA) where: Base-Base interactions energy: -349.688 where: short stacking energy: -151.417 Base-Backbone interact. energy: 0.334 local terms energy: -166.228515 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 6.106 (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: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -533.430632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.430632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.147918 (E_RNA) where: Base-Base interactions energy: -353.489 where: short stacking energy: -147.199 Base-Backbone interact. energy: -2.704 local terms energy: -178.955277 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -501.928199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.928199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.105619 (E_RNA) where: Base-Base interactions energy: -338.190 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.295 local terms energy: -167.621134 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -453.689194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.689194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.787330 (E_RNA) where: Base-Base interactions energy: -305.984 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.262 local terms energy: -147.541174 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -37.872 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: 319 Temperature: 1.150000 Total energy: -434.127082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.127082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.642107 (E_RNA) where: Base-Base interactions energy: -287.106 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.675 local terms energy: -146.861065 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -417.205593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.205593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.531650 (E_RNA) where: Base-Base interactions energy: -276.909 where: short stacking energy: -117.096 Base-Backbone interact. energy: -1.927 local terms energy: -138.695309 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -410.292606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.658820 (E_RNA) where: Base-Base interactions energy: -265.668 where: short stacking energy: -114.242 Base-Backbone interact. energy: -1.361 local terms energy: -143.629678 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -26.633 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: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -414.436891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.436891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.368300 (E_RNA) where: Base-Base interactions energy: -273.227 where: short stacking energy: -126.925 Base-Backbone interact. energy: -1.260 local terms energy: -146.881372 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 6.931 (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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -369.430565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.430565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.904639 (E_RNA) where: Base-Base interactions energy: -255.268 where: short stacking energy: -110.322 Base-Backbone interact. energy: 0.882 local terms energy: -121.518872 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -523.547324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.547324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.345053 (E_RNA) where: Base-Base interactions energy: -353.588 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.088 local terms energy: -175.668603 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -517.942723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.942723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.331581 (E_RNA) where: Base-Base interactions energy: -352.436 where: short stacking energy: -157.698 Base-Backbone interact. energy: -1.015 local terms energy: -171.880715 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -506.126601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.126601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.140050 (E_RNA) where: Base-Base interactions energy: -329.344 where: short stacking energy: -143.196 Base-Backbone interact. energy: 0.396 local terms energy: -182.192859 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -487.124112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.124112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.420759 (E_RNA) where: Base-Base interactions energy: -332.535 where: short stacking energy: -133.600 Base-Backbone interact. energy: 0.140 local terms energy: -155.026068 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -442.889699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.889699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.928080 (E_RNA) where: Base-Base interactions energy: -298.958 where: short stacking energy: -123.712 Base-Backbone interact. energy: -0.022 local terms energy: -143.947939 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -33.077 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: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -440.680370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.680370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.870916 (E_RNA) where: Base-Base interactions energy: -286.082 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.222 local terms energy: -154.567441 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -33.105 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: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -431.558547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.558547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.148945 (E_RNA) where: Base-Base interactions energy: -288.829 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.181 local terms energy: -143.138745 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -400.507398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.507398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.035594 (E_RNA) where: Base-Base interactions energy: -262.688 where: short stacking energy: -114.220 Base-Backbone interact. energy: -0.761 local terms energy: -137.586214 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.202 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -402.625949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.625949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.221818 (E_RNA) where: Base-Base interactions energy: -270.345 where: short stacking energy: -112.672 Base-Backbone interact. energy: -2.044 local terms energy: -139.832834 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 9.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -374.362841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.362841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.444758 (E_RNA) where: Base-Base interactions energy: -254.157 where: short stacking energy: -107.465 Base-Backbone interact. energy: 6.560 local terms energy: -131.847392 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 5.082 (S_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: 321 Temperature: 0.900000 Total energy: -528.243656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.243656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.684102 (E_RNA) where: Base-Base interactions energy: -343.844 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.520 local terms energy: -190.319659 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -529.211935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.211935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.937531 (E_RNA) where: Base-Base interactions energy: -358.995 where: short stacking energy: -157.313 Base-Backbone interact. energy: 0.955 local terms energy: -179.897118 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 8.726 (S_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: 321 Temperature: 1.000000 Total energy: -502.892127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.892127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.123794 (E_RNA) where: Base-Base interactions energy: -343.286 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.651 local terms energy: -164.185937 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -460.918670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.918670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.099023 (E_RNA) where: Base-Base interactions energy: -303.513 where: short stacking energy: -125.238 Base-Backbone interact. energy: 0.170 local terms energy: -157.755414 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -35.003 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -482.827705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.827705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.046799 (E_RNA) where: Base-Base interactions energy: -338.593 where: short stacking energy: -134.205 Base-Backbone interact. energy: 1.141 local terms energy: -145.595761 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -33.653 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: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -449.659252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.659252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.779559 (E_RNA) where: Base-Base interactions energy: -299.406 where: short stacking energy: -122.073 Base-Backbone interact. energy: -2.175 local terms energy: -148.197990 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -34.909 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -424.082446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.082446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.339157 (E_RNA) where: Base-Base interactions energy: -281.213 where: short stacking energy: -125.376 Base-Backbone interact. energy: -0.922 local terms energy: -142.204848 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -30.184 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: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -407.507007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.507007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.773609 (E_RNA) where: Base-Base interactions energy: -272.579 where: short stacking energy: -125.927 Base-Backbone interact. energy: 3.517 local terms energy: -142.711330 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 4.267 (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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -382.515216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.515216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.678474 (E_RNA) where: Base-Base interactions energy: -258.976 where: short stacking energy: -110.280 Base-Backbone interact. energy: -0.612 local terms energy: -123.090372 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -19.827 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: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -381.035955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.035955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.948417 (E_RNA) where: Base-Base interactions energy: -262.213 where: short stacking energy: -105.107 Base-Backbone interact. energy: -0.053 local terms energy: -124.682313 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -545.239858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.239858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949133 (E_RNA) where: Base-Base interactions energy: -366.484 where: short stacking energy: -162.857 Base-Backbone interact. energy: -1.277 local terms energy: -186.188127 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -513.074816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.074816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.984471 (E_RNA) where: Base-Base interactions energy: -351.138 where: short stacking energy: -155.711 Base-Backbone interact. energy: -1.166 local terms energy: -165.680628 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 4.910 (S_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: 322 Temperature: 1.000000 Total energy: -496.220939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.220939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.403084 (E_RNA) where: Base-Base interactions energy: -331.281 where: short stacking energy: -142.320 Base-Backbone interact. energy: -2.205 local terms energy: -167.917236 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 5.182 (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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -467.658047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.658047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.961941 (E_RNA) where: Base-Base interactions energy: -317.331 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.172 local terms energy: -150.458107 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -30.863 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: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -465.070056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.070056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.609023 (E_RNA) where: Base-Base interactions energy: -327.662 where: short stacking energy: -125.680 Base-Backbone interact. energy: -0.069 local terms energy: -137.877627 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -421.179867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.179867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.805830 (E_RNA) where: Base-Base interactions energy: -284.386 where: short stacking energy: -112.700 Base-Backbone interact. energy: -0.144 local terms energy: -137.276658 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -420.072900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.072900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.633188 (E_RNA) where: Base-Base interactions energy: -278.586 where: short stacking energy: -123.343 Base-Backbone interact. energy: 0.685 local terms energy: -145.731729 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -398.847837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.847837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.364745 (E_RNA) where: Base-Base interactions energy: -281.422 where: short stacking energy: -118.259 Base-Backbone interact. energy: -0.635 local terms energy: -117.307741 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -20.367 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: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -393.438839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.438839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.164391 (E_RNA) where: Base-Base interactions energy: -254.397 where: short stacking energy: -109.099 Base-Backbone interact. energy: -0.692 local terms energy: -139.075094 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -378.131664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.131664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.649746 (E_RNA) where: Base-Base interactions energy: -267.419 where: short stacking energy: -112.103 Base-Backbone interact. energy: -0.396 local terms energy: -116.835301 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -542.946267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.946267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.645886 (E_RNA) where: Base-Base interactions energy: -382.784 where: short stacking energy: -164.434 Base-Backbone interact. energy: 2.232 local terms energy: -168.094528 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 5.700 (S_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: 323 Temperature: 0.950000 Total energy: -516.244055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.244055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.552760 (E_RNA) where: Base-Base interactions energy: -349.526 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.381 local terms energy: -171.645715 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -505.847907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.847907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.827061 (E_RNA) where: Base-Base interactions energy: -352.829 where: short stacking energy: -141.407 Base-Backbone interact. energy: 0.809 local terms energy: -159.807868 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -486.439433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.439433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.642736 (E_RNA) where: Base-Base interactions energy: -335.109 where: short stacking energy: -137.411 Base-Backbone interact. energy: -1.064 local terms energy: -150.470543 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -33.023 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: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -458.758134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.180702 (E_RNA) where: Base-Base interactions energy: -294.545 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.241 local terms energy: -164.395046 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -435.604150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.604150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.122220 (E_RNA) where: Base-Base interactions energy: -288.877 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.317 local terms energy: -151.928106 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -415.126811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.126811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.558748 (E_RNA) where: Base-Base interactions energy: -276.207 where: short stacking energy: -116.404 Base-Backbone interact. energy: 2.172 local terms energy: -141.524011 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -411.714584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.714584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.087706 (E_RNA) where: Base-Base interactions energy: -275.961 where: short stacking energy: -117.146 Base-Backbone interact. energy: -1.838 local terms energy: -134.288333 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -25.913 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: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -387.008668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.008668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.396148 (E_RNA) where: Base-Base interactions energy: -254.268 where: short stacking energy: -102.851 Base-Backbone interact. energy: -1.319 local terms energy: -131.809442 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -348.737640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.737640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.428379 (E_RNA) where: Base-Base interactions energy: -229.103 where: short stacking energy: -110.867 Base-Backbone interact. energy: 1.765 local terms energy: -128.090849 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 6.691 (S_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: 324 Temperature: 0.900000 Total energy: -549.176131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.176131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.864576 (E_RNA) where: Base-Base interactions energy: -368.034 where: short stacking energy: -145.372 Base-Backbone interact. energy: -1.680 local terms energy: -185.150402 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 5.688 (S_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: 324 Temperature: 0.950000 Total energy: -519.401057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.401057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.307885 (E_RNA) where: Base-Base interactions energy: -356.024 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.184 local terms energy: -169.099690 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -524.418648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.418648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.783405 (E_RNA) where: Base-Base interactions energy: -355.645 where: short stacking energy: -156.536 Base-Backbone interact. energy: -1.635 local terms energy: -173.503250 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -485.967959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.967959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.127973 (E_RNA) where: Base-Base interactions energy: -320.176 where: short stacking energy: -130.833 Base-Backbone interact. energy: -0.466 local terms energy: -165.485889 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -28.622 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -450.264847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.264847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.630747 (E_RNA) where: Base-Base interactions energy: -301.751 where: short stacking energy: -124.126 Base-Backbone interact. energy: -0.573 local terms energy: -148.306752 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -449.939975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.939975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.035997 (E_RNA) where: Base-Base interactions energy: -297.944 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.068 local terms energy: -159.024775 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 7.096 (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: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -421.181785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.181785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.336057 (E_RNA) where: Base-Base interactions energy: -270.534 where: short stacking energy: -111.243 Base-Backbone interact. energy: -1.786 local terms energy: -149.016563 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -409.648313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.648313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.187967 (E_RNA) where: Base-Base interactions energy: -279.738 where: short stacking energy: -122.820 Base-Backbone interact. energy: -0.136 local terms energy: -130.313333 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -390.508786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.508786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.602973 (E_RNA) where: Base-Base interactions energy: -244.498 where: short stacking energy: -104.436 Base-Backbone interact. energy: 1.212 local terms energy: -148.316606 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 1.094 (S_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: -370.230923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.230923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.026072 (E_RNA) where: Base-Base interactions energy: -234.874 where: short stacking energy: -95.508 Base-Backbone interact. energy: 0.962 local terms energy: -137.114269 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -550.646217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.646217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.058591 (E_RNA) where: Base-Base interactions energy: -372.612 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.536 local terms energy: -183.910368 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -514.734991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.734991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.654164 (E_RNA) where: Base-Base interactions energy: -365.370 where: short stacking energy: -144.762 Base-Backbone interact. energy: -1.138 local terms energy: -154.146558 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 5.919 (S_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: 325 Temperature: 1.000000 Total energy: -504.173690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.173690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.462628 (E_RNA) where: Base-Base interactions energy: -348.333 where: short stacking energy: -149.999 Base-Backbone interact. energy: -1.412 local terms energy: -160.717362 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -480.701821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.701821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.128477 (E_RNA) where: Base-Base interactions energy: -322.186 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.309 local terms energy: -158.633778 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -456.156044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.156044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.252440 (E_RNA) where: Base-Base interactions energy: -299.153 where: short stacking energy: -129.325 Base-Backbone interact. energy: 0.833 local terms energy: -157.932385 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -42.214 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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -418.659499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.659499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.336720 (E_RNA) where: Base-Base interactions energy: -264.368 where: short stacking energy: -120.411 Base-Backbone interact. energy: -0.068 local terms energy: -154.900680 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -407.620237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.620237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.646781 (E_RNA) where: Base-Base interactions energy: -280.946 where: short stacking energy: -113.499 Base-Backbone interact. energy: 0.914 local terms energy: -135.614718 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 8.027 (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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -410.318973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.318973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.863664 (E_RNA) where: Base-Base interactions energy: -265.229 where: short stacking energy: -115.591 Base-Backbone interact. energy: -0.251 local terms energy: -145.384337 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -393.735146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.735146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.997641 (E_RNA) where: Base-Base interactions energy: -269.416 where: short stacking energy: -110.615 Base-Backbone interact. energy: 0.813 local terms energy: -125.395363 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -27.472 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: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -393.147367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.147367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.702129 (E_RNA) where: Base-Base interactions energy: -254.967 where: short stacking energy: -108.609 Base-Backbone interact. energy: -0.813 local terms energy: -137.922872 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -538.026345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.026345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.627180 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.312 local terms energy: -168.737234 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -505.935035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.935035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.046823 (E_RNA) where: Base-Base interactions energy: -347.653 where: short stacking energy: -145.625 Base-Backbone interact. energy: -2.264 local terms energy: -162.128926 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 6.112 (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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -511.298169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.298169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.286339 (E_RNA) where: Base-Base interactions energy: -346.099 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.610 local terms energy: -170.577150 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 5.988 (S_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: -490.316722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.316722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.916035 (E_RNA) where: Base-Base interactions energy: -337.819 where: short stacking energy: -127.764 Base-Backbone interact. energy: 0.084 local terms energy: -153.180792 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -443.687262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.687262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.133788 (E_RNA) where: Base-Base interactions energy: -285.336 where: short stacking energy: -132.489 Base-Backbone interact. energy: -0.765 local terms energy: -158.032781 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -43.456 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -416.541145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.541145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.697469 (E_RNA) where: Base-Base interactions energy: -275.842 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.787 local terms energy: -140.068574 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -29.490 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: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -418.387835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.387835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.478307 (E_RNA) where: Base-Base interactions energy: -276.041 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.752 local terms energy: -149.685498 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 8.090 (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: 326 Temperature: 1.250000 Total energy: -408.757519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.757519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.216111 (E_RNA) where: Base-Base interactions energy: -277.005 where: short stacking energy: -119.494 Base-Backbone interact. energy: 0.039 local terms energy: -132.250200 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -430.001185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.001185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.210850 (E_RNA) where: Base-Base interactions energy: -297.813 where: short stacking energy: -128.573 Base-Backbone interact. energy: -1.122 local terms energy: -131.276003 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -39.081 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: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -375.636200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.636200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.011565 (E_RNA) where: Base-Base interactions energy: -235.978 where: short stacking energy: -94.464 Base-Backbone interact. energy: -0.525 local terms energy: -139.508712 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -552.650045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.650045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.210854 (E_RNA) where: Base-Base interactions energy: -382.885 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.771 local terms energy: -174.555032 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 5.561 (S_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: 327 Temperature: 0.950000 Total energy: -527.951663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.951663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.432082 (E_RNA) where: Base-Base interactions energy: -351.772 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.182 local terms energy: -181.478078 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -505.774155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.774155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.721022 (E_RNA) where: Base-Base interactions energy: -336.032 where: short stacking energy: -146.524 Base-Backbone interact. energy: -0.751 local terms energy: -174.937945 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 5.947 (S_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: -483.403220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.403220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.758354 (E_RNA) where: Base-Base interactions energy: -322.324 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.754 local terms energy: -160.680993 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -25.035 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -424.390925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.390925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.880637 (E_RNA) where: Base-Base interactions energy: -288.848 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.351 local terms energy: -135.681420 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -449.342636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.342636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.613749 (E_RNA) where: Base-Base interactions energy: -303.472 where: short stacking energy: -133.025 Base-Backbone interact. energy: 1.699 local terms energy: -147.840178 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -28.588 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -414.103115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.103115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.450860 (E_RNA) where: Base-Base interactions energy: -286.786 where: short stacking energy: -133.770 Base-Backbone interact. energy: -0.801 local terms energy: -135.864664 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 9.348 (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: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -415.413941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.413941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.718643 (E_RNA) where: Base-Base interactions energy: -277.458 where: short stacking energy: -110.371 Base-Backbone interact. energy: -1.356 local terms energy: -136.904211 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -32.866 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: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -386.841325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.841325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.098794 (E_RNA) where: Base-Base interactions energy: -248.624 where: short stacking energy: -108.363 Base-Backbone interact. energy: 0.508 local terms energy: -140.982192 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -391.422649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.422649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.884433 (E_RNA) where: Base-Base interactions energy: -265.631 where: short stacking energy: -125.419 Base-Backbone interact. energy: -0.726 local terms energy: -125.527691 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -31.129 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -538.236205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.236205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.110832 (E_RNA) where: Base-Base interactions energy: -363.406 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.306 local terms energy: -180.399100 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 5.875 (S_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: 328 Temperature: 0.950000 Total energy: -517.661543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.661543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.151285 (E_RNA) where: Base-Base interactions energy: -349.646 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.278 local terms energy: -174.226863 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 6.490 (S_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: 328 Temperature: 1.000000 Total energy: -486.846460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.846460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.722493 (E_RNA) where: Base-Base interactions energy: -339.374 where: short stacking energy: -151.396 Base-Backbone interact. energy: -0.372 local terms energy: -152.976930 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 5.876 (S_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: -479.779062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.779062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.854594 (E_RNA) where: Base-Base interactions energy: -319.294 where: short stacking energy: -116.925 Base-Backbone interact. energy: -0.543 local terms energy: -160.017100 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -29.561 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -449.212322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.212322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.520273 (E_RNA) where: Base-Base interactions energy: -303.683 where: short stacking energy: -132.897 Base-Backbone interact. energy: -1.081 local terms energy: -144.756707 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -31.439 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: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -441.445518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.445518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.642644 (E_RNA) where: Base-Base interactions energy: -296.263 where: short stacking energy: -131.287 Base-Backbone interact. energy: 0.552 local terms energy: -145.932247 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -422.910297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.910297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.712385 (E_RNA) where: Base-Base interactions energy: -269.834 where: short stacking energy: -121.489 Base-Backbone interact. energy: -0.868 local terms energy: -153.010413 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -405.814891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.814891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.398191 (E_RNA) where: Base-Base interactions energy: -268.716 where: short stacking energy: -115.443 Base-Backbone interact. energy: 1.659 local terms energy: -145.341477 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -28.544 Dist. restrs. and SS energy: 6.583 (S_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: 328 Temperature: 1.300000 Total energy: -394.462875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.462875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.994834 (E_RNA) where: Base-Base interactions energy: -264.826 where: short stacking energy: -111.844 Base-Backbone interact. energy: -1.428 local terms energy: -128.740596 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -396.654039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.654039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.139412 (E_RNA) where: Base-Base interactions energy: -258.392 where: short stacking energy: -115.338 Base-Backbone interact. energy: -0.487 local terms energy: -138.260931 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -530.976079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.976079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.106669 (E_RNA) where: Base-Base interactions energy: -359.775 where: short stacking energy: -162.043 Base-Backbone interact. energy: -1.206 local terms energy: -176.125621 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 6.131 (S_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: 329 Temperature: 0.950000 Total energy: -508.486338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.486338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.317964 (E_RNA) where: Base-Base interactions energy: -332.892 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.982 local terms energy: -180.444314 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -503.611234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.611234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.472692 (E_RNA) where: Base-Base interactions energy: -341.514 where: short stacking energy: -147.146 Base-Backbone interact. energy: 0.442 local terms energy: -168.399871 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -447.808026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.808026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.060409 (E_RNA) where: Base-Base interactions energy: -303.093 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.564 local terms energy: -144.402968 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -40.233 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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -478.201498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.201498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.568174 (E_RNA) where: Base-Base interactions energy: -312.761 where: short stacking energy: -115.446 Base-Backbone interact. energy: -2.205 local terms energy: -163.602946 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -26.075 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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -435.528136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.528136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.769411 (E_RNA) where: Base-Base interactions energy: -283.397 where: short stacking energy: -120.123 Base-Backbone interact. energy: -0.995 local terms energy: -151.377203 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -413.728668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.728668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.089655 (E_RNA) where: Base-Base interactions energy: -273.885 where: short stacking energy: -121.519 Base-Backbone interact. energy: 0.547 local terms energy: -140.752268 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -31.190 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -416.935246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.935246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.206390 (E_RNA) where: Base-Base interactions energy: -286.157 where: short stacking energy: -120.513 Base-Backbone interact. energy: 1.270 local terms energy: -138.319272 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -375.368796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.368796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.256807 (E_RNA) where: Base-Base interactions energy: -244.700 where: short stacking energy: -100.904 Base-Backbone interact. energy: -0.771 local terms energy: -130.785224 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -375.730664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.730664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.345370 (E_RNA) where: Base-Base interactions energy: -242.242 where: short stacking energy: -99.491 Base-Backbone interact. energy: -1.774 local terms energy: -132.330260 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -514.348426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.348426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.714551 (E_RNA) where: Base-Base interactions energy: -345.833 where: short stacking energy: -142.967 Base-Backbone interact. energy: -0.317 local terms energy: -173.563748 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -499.007475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.007475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.228252 (E_RNA) where: Base-Base interactions energy: -332.463 where: short stacking energy: -154.022 Base-Backbone interact. energy: 1.277 local terms energy: -174.042890 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -515.954816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.954816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.195493 (E_RNA) where: Base-Base interactions energy: -364.674 where: short stacking energy: -151.841 Base-Backbone interact. energy: 1.585 local terms energy: -158.106237 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -451.467185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.467185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.720570 (E_RNA) where: Base-Base interactions energy: -290.895 where: short stacking energy: -124.382 Base-Backbone interact. energy: -0.359 local terms energy: -160.467210 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -465.116361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.116361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.316284 (E_RNA) where: Base-Base interactions energy: -309.318 where: short stacking energy: -146.201 Base-Backbone interact. energy: -0.545 local terms energy: -155.452773 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -40.768 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: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -450.895851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.895851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.155315 (E_RNA) where: Base-Base interactions energy: -316.240 where: short stacking energy: -118.401 Base-Backbone interact. energy: -1.186 local terms energy: -133.729398 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -29.949 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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -410.173921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.173921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.467838 (E_RNA) where: Base-Base interactions energy: -270.806 where: short stacking energy: -118.202 Base-Backbone interact. energy: -0.534 local terms energy: -139.127887 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -440.661833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.661833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.961759 (E_RNA) where: Base-Base interactions energy: -304.875 where: short stacking energy: -110.903 Base-Backbone interact. energy: -0.355 local terms energy: -140.731080 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -391.733049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.733049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.261666 (E_RNA) where: Base-Base interactions energy: -280.844 where: short stacking energy: -114.818 Base-Backbone interact. energy: 3.837 local terms energy: -115.254275 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -383.530147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.530147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.603608 (E_RNA) where: Base-Base interactions energy: -256.800 where: short stacking energy: -112.306 Base-Backbone interact. energy: 2.222 local terms energy: -129.026178 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -516.577524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.577524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.871947 (E_RNA) where: Base-Base interactions energy: -350.055 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.806 local terms energy: -172.011446 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 6.294 (S_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: 331 Temperature: 0.950000 Total energy: -538.008268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.008268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.117615 (E_RNA) where: Base-Base interactions energy: -366.964 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.353 local terms energy: -176.800592 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 6.109 (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: 331 Temperature: 1.000000 Total energy: -519.724948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.724948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.886211 (E_RNA) where: Base-Base interactions energy: -351.853 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.272 local terms energy: -172.761970 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 5.161 (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: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -475.667977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.667977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.748102 (E_RNA) where: Base-Base interactions energy: -305.926 where: short stacking energy: -143.169 Base-Backbone interact. energy: -0.037 local terms energy: -169.784881 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -42.673 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -450.485135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.485135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.633295 (E_RNA) where: Base-Base interactions energy: -292.824 where: short stacking energy: -133.247 Base-Backbone interact. energy: -0.841 local terms energy: -156.968625 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -428.509095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.509095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.823920 (E_RNA) where: Base-Base interactions energy: -286.157 where: short stacking energy: -124.941 Base-Backbone interact. energy: 0.410 local terms energy: -143.077563 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -31.873 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: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -425.705708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.705708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.984645 (E_RNA) where: Base-Base interactions energy: -291.615 where: short stacking energy: -126.415 Base-Backbone interact. energy: -0.323 local terms energy: -134.047101 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -389.292247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.292247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.819136 (E_RNA) where: Base-Base interactions energy: -250.507 where: short stacking energy: -112.223 Base-Backbone interact. energy: -0.420 local terms energy: -138.891551 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -23.854 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -397.081162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.081162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.940416 (E_RNA) where: Base-Base interactions energy: -266.952 where: short stacking energy: -109.851 Base-Backbone interact. energy: -0.139 local terms energy: -139.850018 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -380.141165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.141165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.368906 (E_RNA) where: Base-Base interactions energy: -254.295 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.318 local terms energy: -125.755770 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -29.974 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: 332 Temperature: 0.900000 Total energy: -541.578625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.578625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.449708 (E_RNA) where: Base-Base interactions energy: -364.666 where: short stacking energy: -157.962 Base-Backbone interact. energy: -1.280 local terms energy: -180.503766 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 4.871 (S_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: 332 Temperature: 0.950000 Total energy: -507.698895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.698895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.040418 (E_RNA) where: Base-Base interactions energy: -350.287 where: short stacking energy: -149.094 Base-Backbone interact. energy: 2.991 local terms energy: -165.744558 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 5.342 (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: 332 Temperature: 1.000000 Total energy: -521.336209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.336209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.856563 (E_RNA) where: Base-Base interactions energy: -362.076 where: short stacking energy: -150.125 Base-Backbone interact. energy: -1.503 local terms energy: -163.278211 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 5.520 (S_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: -452.841767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.841767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.179100 (E_RNA) where: Base-Base interactions energy: -299.954 where: short stacking energy: -129.259 Base-Backbone interact. energy: 1.606 local terms energy: -154.831023 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -448.165202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.165202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.489839 (E_RNA) where: Base-Base interactions energy: -301.825 where: short stacking energy: -125.516 Base-Backbone interact. energy: -0.921 local terms energy: -145.743685 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -449.838034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.838034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.941426 (E_RNA) where: Base-Base interactions energy: -300.454 where: short stacking energy: -134.363 Base-Backbone interact. energy: -0.648 local terms energy: -148.839355 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -38.147 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: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -420.681700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.681700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.130890 (E_RNA) where: Base-Base interactions energy: -270.759 where: short stacking energy: -127.785 Base-Backbone interact. energy: -2.259 local terms energy: -148.113522 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -36.519 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: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -389.955116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.955116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.286702 (E_RNA) where: Base-Base interactions energy: -266.733 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.748 local terms energy: -122.805598 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -23.867 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: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -388.391138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.391138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.522677 (E_RNA) where: Base-Base interactions energy: -263.902 where: short stacking energy: -100.700 Base-Backbone interact. energy: -0.394 local terms energy: -124.226545 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -24.124 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: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -388.698793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.698793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.492595 (E_RNA) where: Base-Base interactions energy: -262.245 where: short stacking energy: -113.190 Base-Backbone interact. energy: 4.458 local terms energy: -138.705271 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -537.905738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.905738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.034862 (E_RNA) where: Base-Base interactions energy: -365.284 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.561 local terms energy: -178.189768 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 6.129 (S_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: 333 Temperature: 0.950000 Total energy: -512.971711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.971711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.219441 (E_RNA) where: Base-Base interactions energy: -342.615 where: short stacking energy: -148.849 Base-Backbone interact. energy: -1.739 local terms energy: -175.865941 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 7.248 (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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -507.281755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.281755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.746991 (E_RNA) where: Base-Base interactions energy: -353.981 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.316 local terms energy: -158.450122 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 5.465 (S_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: 333 Temperature: 1.050000 Total energy: -464.133055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.133055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.679039 (E_RNA) where: Base-Base interactions energy: -310.791 where: short stacking energy: -135.417 Base-Backbone interact. energy: -2.048 local terms energy: -151.839853 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -453.586649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.586649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.256291 (E_RNA) where: Base-Base interactions energy: -303.124 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.296 local terms energy: -150.836511 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -424.704610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.704610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.181423 (E_RNA) where: Base-Base interactions energy: -279.493 where: short stacking energy: -123.708 Base-Backbone interact. energy: -1.290 local terms energy: -144.398162 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -408.511170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.511170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.731044 (E_RNA) where: Base-Base interactions energy: -275.644 where: short stacking energy: -112.229 Base-Backbone interact. energy: 0.415 local terms energy: -133.502780 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -23.989 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: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -409.717467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.717467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.784628 (E_RNA) where: Base-Base interactions energy: -266.255 where: short stacking energy: -117.576 Base-Backbone interact. energy: 0.299 local terms energy: -143.829483 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -33.336 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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -392.937708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.937708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.058527 (E_RNA) where: Base-Base interactions energy: -258.271 where: short stacking energy: -109.959 Base-Backbone interact. energy: -0.404 local terms energy: -134.383367 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -28.070 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: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -390.044680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.044680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.750255 (E_RNA) where: Base-Base interactions energy: -255.157 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.771 local terms energy: -140.822195 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 6.706 (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: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -536.316353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.316353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.508886 (E_RNA) where: Base-Base interactions energy: -368.083 where: short stacking energy: -158.377 Base-Backbone interact. energy: -1.973 local terms energy: -171.453042 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 5.193 (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: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -515.392091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.392091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.726332 (E_RNA) where: Base-Base interactions energy: -345.531 where: short stacking energy: -142.247 Base-Backbone interact. energy: -0.670 local terms energy: -175.525993 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -484.745360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.745360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.004258 (E_RNA) where: Base-Base interactions energy: -324.911 where: short stacking energy: -136.542 Base-Backbone interact. energy: -0.999 local terms energy: -159.094010 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -36.008 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: 334 Temperature: 1.050000 Total energy: -501.067925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.067925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.545760 (E_RNA) where: Base-Base interactions energy: -342.852 where: short stacking energy: -153.976 Base-Backbone interact. energy: 0.402 local terms energy: -165.095711 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 6.478 (S_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: 334 Temperature: 1.100000 Total energy: -443.016317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.016317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.987447 (E_RNA) where: Base-Base interactions energy: -289.872 where: short stacking energy: -127.271 Base-Backbone interact. energy: -0.697 local terms energy: -153.418718 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.971 (S_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: 334 Temperature: 1.150000 Total energy: -445.974724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.974724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.530134 (E_RNA) where: Base-Base interactions energy: -302.336 where: short stacking energy: -134.807 Base-Backbone interact. energy: 0.619 local terms energy: -144.813281 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -421.442525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.442525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.016302 (E_RNA) where: Base-Base interactions energy: -268.456 where: short stacking energy: -121.971 Base-Backbone interact. energy: -0.866 local terms energy: -152.693898 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -396.432161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.432161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.025695 (E_RNA) where: Base-Base interactions energy: -264.088 where: short stacking energy: -113.508 Base-Backbone interact. energy: -0.520 local terms energy: -133.417347 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -391.551930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.551930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.890430 (E_RNA) where: Base-Base interactions energy: -255.144 where: short stacking energy: -104.110 Base-Backbone interact. energy: -0.847 local terms energy: -139.899545 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -28.206 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: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -365.278318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.278318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.373946 (E_RNA) where: Base-Base interactions energy: -250.919 where: short stacking energy: -89.165 Base-Backbone interact. energy: 0.702 local terms energy: -115.156931 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -19.991 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: 335 Temperature: 0.900000 Total energy: -533.528977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.528977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.417703 (E_RNA) where: Base-Base interactions energy: -359.423 where: short stacking energy: -154.369 Base-Backbone interact. energy: -1.642 local terms energy: -178.353077 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 5.889 (S_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: 335 Temperature: 0.950000 Total energy: -525.472666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.472666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.427248 (E_RNA) where: Base-Base interactions energy: -363.793 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.017 local terms energy: -167.617394 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 5.955 (S_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: -494.770913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.770913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.133274 (E_RNA) where: Base-Base interactions energy: -329.995 where: short stacking energy: -141.248 Base-Backbone interact. energy: -1.185 local terms energy: -163.952535 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -477.728663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.728663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.959473 (E_RNA) where: Base-Base interactions energy: -321.704 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.607 local terms energy: -161.648139 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 6.231 (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: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -441.994472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.994472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.284777 (E_RNA) where: Base-Base interactions energy: -286.886 where: short stacking energy: -124.089 Base-Backbone interact. energy: -0.879 local terms energy: -154.519966 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -428.657789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.657789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.356773 (E_RNA) where: Base-Base interactions energy: -286.722 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.645 local terms energy: -141.989153 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -434.300312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.300312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.083145 (E_RNA) where: Base-Base interactions energy: -282.248 where: short stacking energy: -138.154 Base-Backbone interact. energy: 0.949 local terms energy: -153.784001 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -407.072646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.072646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.424204 (E_RNA) where: Base-Base interactions energy: -254.230 where: short stacking energy: -126.243 Base-Backbone interact. energy: -0.860 local terms energy: -158.333892 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 6.352 (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: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -386.884583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.884583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.436874 (E_RNA) where: Base-Base interactions energy: -251.874 where: short stacking energy: -103.815 Base-Backbone interact. energy: 0.157 local terms energy: -136.719212 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 1.552 (S_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: -377.545553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.545553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.055722 (E_RNA) where: Base-Base interactions energy: -245.329 where: short stacking energy: -101.526 Base-Backbone interact. energy: -0.568 local terms energy: -132.158881 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -514.616734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.616734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.797654 (E_RNA) where: Base-Base interactions energy: -343.217 where: short stacking energy: -148.575 Base-Backbone interact. energy: 0.058 local terms energy: -177.638921 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 6.181 (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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -531.585670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.585670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127061 (E_RNA) where: Base-Base interactions energy: -359.449 where: short stacking energy: -150.457 Base-Backbone interact. energy: -1.192 local terms energy: -177.485160 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 6.541 (S_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: 336 Temperature: 1.000000 Total energy: -500.193308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.193308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.752348 (E_RNA) where: Base-Base interactions energy: -337.923 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.274 local terms energy: -167.554625 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -506.140845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.140845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.715732 (E_RNA) where: Base-Base interactions energy: -339.273 where: short stacking energy: -153.009 Base-Backbone interact. energy: -1.863 local terms energy: -165.579567 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -428.874356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.874356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.113584 (E_RNA) where: Base-Base interactions energy: -293.027 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.127 local terms energy: -135.958710 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -22.771 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: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -424.185244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.185244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.391076 (E_RNA) where: Base-Base interactions energy: -279.019 where: short stacking energy: -113.557 Base-Backbone interact. energy: -1.140 local terms energy: -144.232162 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -24.321 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -409.161479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.161479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.635373 (E_RNA) where: Base-Base interactions energy: -262.197 where: short stacking energy: -120.063 Base-Backbone interact. energy: 0.784 local terms energy: -154.223143 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 6.474 (S_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: 336 Temperature: 1.250000 Total energy: -421.124507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.124507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.200547 (E_RNA) where: Base-Base interactions energy: -266.582 where: short stacking energy: -109.268 Base-Backbone interact. energy: -0.590 local terms energy: -154.027900 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -30.648 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: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -381.276169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.276169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.006005 (E_RNA) where: Base-Base interactions energy: -258.223 where: short stacking energy: -100.635 Base-Backbone interact. energy: 0.562 local terms energy: -124.345237 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -379.450620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.450620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.800299 (E_RNA) where: Base-Base interactions energy: -254.003 where: short stacking energy: -108.752 Base-Backbone interact. energy: -0.557 local terms energy: -125.240485 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -27.176 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: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -517.451914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.451914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.439488 (E_RNA) where: Base-Base interactions energy: -349.324 where: short stacking energy: -141.925 Base-Backbone interact. energy: -1.134 local terms energy: -172.981109 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 5.988 (S_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: -510.937297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.937297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.832289 (E_RNA) where: Base-Base interactions energy: -352.493 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.465 local terms energy: -163.874616 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 5.895 (S_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: 337 Temperature: 1.000000 Total energy: -517.625376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.625376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.078904 (E_RNA) where: Base-Base interactions energy: -345.953 where: short stacking energy: -151.293 Base-Backbone interact. energy: -1.032 local terms energy: -178.093529 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -488.203843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.203843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.283808 (E_RNA) where: Base-Base interactions energy: -332.479 where: short stacking energy: -141.986 Base-Backbone interact. energy: -2.877 local terms energy: -152.927735 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -34.570 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: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -438.156703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.156703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.388560 (E_RNA) where: Base-Base interactions energy: -282.598 where: short stacking energy: -119.056 Base-Backbone interact. energy: -0.287 local terms energy: -155.502814 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -34.120 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: 337 Temperature: 1.150000 Total energy: -418.792510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.792510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.428872 (E_RNA) where: Base-Base interactions energy: -285.784 where: short stacking energy: -123.327 Base-Backbone interact. energy: 1.683 local terms energy: -141.328189 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 6.636 (S_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: 337 Temperature: 1.200000 Total energy: -431.476863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.476863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.281829 (E_RNA) where: Base-Base interactions energy: -297.626 where: short stacking energy: -136.093 Base-Backbone interact. energy: 0.307 local terms energy: -135.962874 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -407.909180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.909180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.117588 (E_RNA) where: Base-Base interactions energy: -283.866 where: short stacking energy: -128.963 Base-Backbone interact. energy: 0.650 local terms energy: -124.900963 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -20.343 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: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -412.175468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.175468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.312080 (E_RNA) where: Base-Base interactions energy: -268.827 where: short stacking energy: -109.319 Base-Backbone interact. energy: 3.939 local terms energy: -147.424232 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -32.990 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: 337 Temperature: 1.350000 Total energy: -374.366290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.366290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.858131 (E_RNA) where: Base-Base interactions energy: -233.734 where: short stacking energy: -98.290 Base-Backbone interact. energy: 0.366 local terms energy: -141.489677 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -537.925743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.925743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.526349 (E_RNA) where: Base-Base interactions energy: -369.133 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.720 local terms energy: -174.673495 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -521.057109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.057109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.428323 (E_RNA) where: Base-Base interactions energy: -352.724 where: short stacking energy: -149.352 Base-Backbone interact. energy: -2.755 local terms energy: -170.950009 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 5.371 (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: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -503.873790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.873790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.472053 (E_RNA) where: Base-Base interactions energy: -339.304 where: short stacking energy: -143.432 Base-Backbone interact. energy: -1.179 local terms energy: -169.988823 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -461.094214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.094214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.350368 (E_RNA) where: Base-Base interactions energy: -291.800 where: short stacking energy: -129.922 Base-Backbone interact. energy: 0.112 local terms energy: -169.662260 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -35.529 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: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -441.550821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.550821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.778752 (E_RNA) where: Base-Base interactions energy: -284.255 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.348 local terms energy: -157.175869 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -34.186 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: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -425.175678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.175678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.534119 (E_RNA) where: Base-Base interactions energy: -274.964 where: short stacking energy: -126.345 Base-Backbone interact. energy: 1.409 local terms energy: -156.978514 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 5.358 (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: 338 Temperature: 1.200000 Total energy: -420.273821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.273821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.809361 (E_RNA) where: Base-Base interactions energy: -286.892 where: short stacking energy: -118.350 Base-Backbone interact. energy: -0.682 local terms energy: -133.235550 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -411.708674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.708674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.342664 (E_RNA) where: Base-Base interactions energy: -256.087 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.461 local terms energy: -155.794695 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -31.380 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: 338 Temperature: 1.300000 Total energy: -394.829977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.829977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.205042 (E_RNA) where: Base-Base interactions energy: -254.376 where: short stacking energy: -109.832 Base-Backbone interact. energy: -0.458 local terms energy: -140.371468 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -412.344373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.344373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.861454 (E_RNA) where: Base-Base interactions energy: -277.239 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.968 local terms energy: -134.654136 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -527.778451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.778451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.905905 (E_RNA) where: Base-Base interactions energy: -361.435 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.326 local terms energy: -172.145353 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -496.144811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.144811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.296212 (E_RNA) where: Base-Base interactions energy: -332.349 where: short stacking energy: -139.790 Base-Backbone interact. energy: 0.704 local terms energy: -170.650732 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 6.151 (S_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: -507.963275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.963275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.477089 (E_RNA) where: Base-Base interactions energy: -335.308 where: short stacking energy: -139.880 Base-Backbone interact. energy: 0.302 local terms energy: -178.471706 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 5.514 (S_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: 339 Temperature: 1.050000 Total energy: -486.955903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.955903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.318644 (E_RNA) where: Base-Base interactions energy: -324.613 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.737 local terms energy: -161.969125 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -40.147 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -442.479343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.479343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.975175 (E_RNA) where: Base-Base interactions energy: -292.195 where: short stacking energy: -129.066 Base-Backbone interact. energy: 0.737 local terms energy: -151.517716 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -444.341499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.341499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.026423 (E_RNA) where: Base-Base interactions energy: -298.206 where: short stacking energy: -146.675 Base-Backbone interact. energy: -0.684 local terms energy: -152.136000 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 6.685 (S_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: 339 Temperature: 1.200000 Total energy: -432.271510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.271510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.897905 (E_RNA) where: Base-Base interactions energy: -291.746 where: short stacking energy: -132.074 Base-Backbone interact. energy: -2.061 local terms energy: -139.090726 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -414.116669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.116669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.608448 (E_RNA) where: Base-Base interactions energy: -268.765 where: short stacking energy: -118.048 Base-Backbone interact. energy: -1.291 local terms energy: -144.552509 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -390.588299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.588299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.913236 (E_RNA) where: Base-Base interactions energy: -252.542 where: short stacking energy: -105.867 Base-Backbone interact. energy: -0.243 local terms energy: -138.128748 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -30.679 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: 339 Temperature: 1.350000 Total energy: -392.455936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.455936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.582086 (E_RNA) where: Base-Base interactions energy: -265.937 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.533 local terms energy: -126.111964 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -26.887 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: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -526.640705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.640705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.959220 (E_RNA) where: Base-Base interactions energy: -354.255 where: short stacking energy: -153.033 Base-Backbone interact. energy: 0.055 local terms energy: -177.759205 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -500.331225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.331225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.790399 (E_RNA) where: Base-Base interactions energy: -342.109 where: short stacking energy: -139.052 Base-Backbone interact. energy: -0.829 local terms energy: -163.852414 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -498.739611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.739611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.757350 (E_RNA) where: Base-Base interactions energy: -338.232 where: short stacking energy: -141.809 Base-Backbone interact. energy: -1.191 local terms energy: -165.333595 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 6.018 (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: 340 Temperature: 1.050000 Total energy: -485.785270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.785270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.364117 (E_RNA) where: Base-Base interactions energy: -309.523 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.285 local terms energy: -176.556616 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -474.162913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.162913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.198310 (E_RNA) where: Base-Base interactions energy: -320.397 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.316 local terms energy: -160.485640 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 7.035 (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: 340 Temperature: 1.150000 Total energy: -439.497796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.497796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.924151 (E_RNA) where: Base-Base interactions energy: -289.244 where: short stacking energy: -123.136 Base-Backbone interact. energy: -1.556 local terms energy: -149.124566 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -425.447910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.447910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.109893 (E_RNA) where: Base-Base interactions energy: -287.117 where: short stacking energy: -125.962 Base-Backbone interact. energy: 0.826 local terms energy: -139.818494 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -396.516945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.516945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.824499 (E_RNA) where: Base-Base interactions energy: -263.465 where: short stacking energy: -112.379 Base-Backbone interact. energy: 0.281 local terms energy: -133.640005 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -25.230 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -392.108753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.108753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.417455 (E_RNA) where: Base-Base interactions energy: -256.286 where: short stacking energy: -115.792 Base-Backbone interact. energy: 0.205 local terms energy: -137.336180 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -383.000641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.000641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.268595 (E_RNA) where: Base-Base interactions energy: -248.585 where: short stacking energy: -113.439 Base-Backbone interact. energy: 0.661 local terms energy: -136.344529 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -532.835487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.835487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.399747 (E_RNA) where: Base-Base interactions energy: -362.953 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.895 local terms energy: -174.551492 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 5.564 (S_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: 341 Temperature: 0.950000 Total energy: -496.967126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.967126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.599199 (E_RNA) where: Base-Base interactions energy: -334.715 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.223 local terms energy: -167.661683 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 5.632 (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: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -511.072345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.072345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.150176 (E_RNA) where: Base-Base interactions energy: -355.482 where: short stacking energy: -147.519 Base-Backbone interact. energy: -0.148 local terms energy: -161.520087 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -468.335410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.335410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.514567 (E_RNA) where: Base-Base interactions energy: -319.096 where: short stacking energy: -144.283 Base-Backbone interact. energy: -1.163 local terms energy: -154.255538 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 6.179 (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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -460.645559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.645559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.119306 (E_RNA) where: Base-Base interactions energy: -304.528 where: short stacking energy: -133.114 Base-Backbone interact. energy: 1.309 local terms energy: -157.900101 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -39.545 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: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -439.280005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.280005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.452380 (E_RNA) where: Base-Base interactions energy: -292.946 where: short stacking energy: -130.072 Base-Backbone interact. energy: 0.756 local terms energy: -147.262131 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -30.989 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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -433.627651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.627651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.004144 (E_RNA) where: Base-Base interactions energy: -282.498 where: short stacking energy: -121.329 Base-Backbone interact. energy: -2.266 local terms energy: -149.240412 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -28.479 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: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -406.490831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.490831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.729083 (E_RNA) where: Base-Base interactions energy: -271.246 where: short stacking energy: -127.430 Base-Backbone interact. energy: -2.310 local terms energy: -134.173256 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -378.601533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.601533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.216999 (E_RNA) where: Base-Base interactions energy: -240.780 where: short stacking energy: -102.256 Base-Backbone interact. energy: -0.858 local terms energy: -137.578716 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -371.286276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.286276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.082699 (E_RNA) where: Base-Base interactions energy: -247.190 where: short stacking energy: -98.665 Base-Backbone interact. energy: -1.672 local terms energy: -123.221351 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -525.372349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.372349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.621426 (E_RNA) where: Base-Base interactions energy: -354.314 where: short stacking energy: -151.741 Base-Backbone interact. energy: -1.589 local terms energy: -175.718048 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 6.249 (S_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: 342 Temperature: 0.950000 Total energy: -512.410982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.410982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.971336 (E_RNA) where: Base-Base interactions energy: -341.274 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.860 local terms energy: -175.837527 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 5.560 (S_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: -499.123719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.123719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.952922 (E_RNA) where: Base-Base interactions energy: -336.107 where: short stacking energy: -143.705 Base-Backbone interact. energy: 0.253 local terms energy: -170.099214 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -483.534709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.534709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.151016 (E_RNA) where: Base-Base interactions energy: -317.702 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.858 local terms energy: -170.590480 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 5.616 (S_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: -466.554886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.554886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.777021 (E_RNA) where: Base-Base interactions energy: -311.715 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.254 local terms energy: -154.807967 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -36.133 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: 342 Temperature: 1.150000 Total energy: -434.544074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.544074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.997583 (E_RNA) where: Base-Base interactions energy: -293.765 where: short stacking energy: -125.393 Base-Backbone interact. energy: -0.724 local terms energy: -140.508901 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -434.816218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.816218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.131393 (E_RNA) where: Base-Base interactions energy: -297.708 where: short stacking energy: -120.524 Base-Backbone interact. energy: -0.883 local terms energy: -136.539662 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -407.022495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.022495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.264021 (E_RNA) where: Base-Base interactions energy: -255.858 where: short stacking energy: -102.711 Base-Backbone interact. energy: -1.125 local terms energy: -150.280989 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -25.099 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: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -395.231134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.231134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.829647 (E_RNA) where: Base-Base interactions energy: -260.582 where: short stacking energy: -120.726 Base-Backbone interact. energy: -0.911 local terms energy: -134.336634 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -377.335503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.335503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.803722 (E_RNA) where: Base-Base interactions energy: -256.478 where: short stacking energy: -111.265 Base-Backbone interact. energy: 4.114 local terms energy: -125.439416 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -538.558222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.558222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.591017 (E_RNA) where: Base-Base interactions energy: -371.383 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.728 local terms energy: -172.479923 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 6.033 (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: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -525.791594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.791594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.609304 (E_RNA) where: Base-Base interactions energy: -359.292 where: short stacking energy: -142.881 Base-Backbone interact. energy: -1.788 local terms energy: -171.529962 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 6.818 (S_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: 343 Temperature: 1.000000 Total energy: -527.083746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.083746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.860068 (E_RNA) where: Base-Base interactions energy: -350.480 where: short stacking energy: -151.583 Base-Backbone interact. energy: -1.192 local terms energy: -181.188267 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -464.925580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.925580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.476395 (E_RNA) where: Base-Base interactions energy: -303.384 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.466 local terms energy: -161.626255 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -36.681 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -468.101716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.101716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.271220 (E_RNA) where: Base-Base interactions energy: -314.827 where: short stacking energy: -145.744 Base-Backbone interact. energy: 0.180 local terms energy: -159.623337 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 6.170 (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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -422.050422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.050422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.275518 (E_RNA) where: Base-Base interactions energy: -276.970 where: short stacking energy: -113.459 Base-Backbone interact. energy: -0.675 local terms energy: -144.630847 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -27.516 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: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -425.744314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.744314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.190135 (E_RNA) where: Base-Base interactions energy: -278.812 where: short stacking energy: -109.482 Base-Backbone interact. energy: -0.821 local terms energy: -146.556519 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -409.442403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.442403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.581250 (E_RNA) where: Base-Base interactions energy: -271.050 where: short stacking energy: -129.767 Base-Backbone interact. energy: -0.656 local terms energy: -138.875251 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -382.430241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.430241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.797747 (E_RNA) where: Base-Base interactions energy: -262.517 where: short stacking energy: -109.892 Base-Backbone interact. energy: -1.027 local terms energy: -120.253700 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 1.368 (S_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: -363.909720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.909720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.029912 (E_RNA) where: Base-Base interactions energy: -248.031 where: short stacking energy: -110.096 Base-Backbone interact. energy: -0.239 local terms energy: -116.760143 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -530.367063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.367063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.514221 (E_RNA) where: Base-Base interactions energy: -365.226 where: short stacking energy: -141.653 Base-Backbone interact. energy: -0.642 local terms energy: -170.646450 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -521.454928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.454928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.692262 (E_RNA) where: Base-Base interactions energy: -366.597 where: short stacking energy: -158.085 Base-Backbone interact. energy: -1.168 local terms energy: -159.927064 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 6.237 (S_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: 344 Temperature: 1.000000 Total energy: -507.735477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.735477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.271216 (E_RNA) where: Base-Base interactions energy: -338.397 where: short stacking energy: -151.302 Base-Backbone interact. energy: 0.081 local terms energy: -174.954821 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -478.285102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.285102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.372643 (E_RNA) where: Base-Base interactions energy: -328.425 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.910 local terms energy: -149.037833 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -30.361 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -456.461935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.461935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.915110 (E_RNA) where: Base-Base interactions energy: -297.180 where: short stacking energy: -126.144 Base-Backbone interact. energy: 0.653 local terms energy: -160.387409 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -28.465 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: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -433.308300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.308300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.276285 (E_RNA) where: Base-Base interactions energy: -293.711 where: short stacking energy: -140.005 Base-Backbone interact. energy: 0.661 local terms energy: -145.226824 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 4.968 (S_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: 344 Temperature: 1.200000 Total energy: -429.850062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.850062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.675235 (E_RNA) where: Base-Base interactions energy: -295.656 where: short stacking energy: -127.871 Base-Backbone interact. energy: -1.196 local terms energy: -134.823970 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 1.825 (S_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: 344 Temperature: 1.250000 Total energy: -410.543604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.543604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.691899 (E_RNA) where: Base-Base interactions energy: -266.854 where: short stacking energy: -110.570 Base-Backbone interact. energy: 0.529 local terms energy: -144.366554 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -29.505 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: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -393.843213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.843213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.362429 (E_RNA) where: Base-Base interactions energy: -267.322 where: short stacking energy: -112.956 Base-Backbone interact. energy: -0.377 local terms energy: -126.662675 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -375.932274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.932274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.817276 (E_RNA) where: Base-Base interactions energy: -245.820 where: short stacking energy: -103.074 Base-Backbone interact. energy: -0.646 local terms energy: -130.351152 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -521.261445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.261445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.903039 (E_RNA) where: Base-Base interactions energy: -360.413 where: short stacking energy: -149.873 Base-Backbone interact. energy: -0.675 local terms energy: -166.815908 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 6.642 (S_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: 345 Temperature: 0.950000 Total energy: -535.219972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.219972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.881409 (E_RNA) where: Base-Base interactions energy: -367.908 where: short stacking energy: -161.267 Base-Backbone interact. energy: 0.512 local terms energy: -175.485201 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -513.472027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.472027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.101086 (E_RNA) where: Base-Base interactions energy: -351.630 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.885 local terms energy: -167.586695 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -470.896338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.896338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.637512 (E_RNA) where: Base-Base interactions energy: -316.511 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.109 local terms energy: -155.017883 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -467.562263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.562263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.902836 (E_RNA) where: Base-Base interactions energy: -310.529 where: short stacking energy: -117.393 Base-Backbone interact. energy: 1.577 local terms energy: -158.951342 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -30.749 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: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -451.911227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.911227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.835565 (E_RNA) where: Base-Base interactions energy: -305.699 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.592 local terms energy: -151.545083 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 5.924 (S_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: 345 Temperature: 1.200000 Total energy: -442.175622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.175622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.690356 (E_RNA) where: Base-Base interactions energy: -290.951 where: short stacking energy: -111.653 Base-Backbone interact. energy: -0.579 local terms energy: -151.160265 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -403.463327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.463327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.879458 (E_RNA) where: Base-Base interactions energy: -259.153 where: short stacking energy: -115.240 Base-Backbone interact. energy: -0.358 local terms energy: -145.368940 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 1.416 (S_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: 345 Temperature: 1.300000 Total energy: -372.662318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.662318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.094763 (E_RNA) where: Base-Base interactions energy: -245.114 where: short stacking energy: -91.790 Base-Backbone interact. energy: 1.666 local terms energy: -129.646729 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -376.946732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.946732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.969779 (E_RNA) where: Base-Base interactions energy: -251.015 where: short stacking energy: -105.310 Base-Backbone interact. energy: 0.351 local terms energy: -126.305503 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -537.255199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.255199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.170643 (E_RNA) where: Base-Base interactions energy: -352.514 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.246 local terms energy: -190.410553 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 5.915 (S_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: 346 Temperature: 0.950000 Total energy: -500.080815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.080815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.101596 (E_RNA) where: Base-Base interactions energy: -332.558 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.444 local terms energy: -174.099185 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 7.021 (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: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -497.375272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.375272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.638585 (E_RNA) where: Base-Base interactions energy: -339.092 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.899 local terms energy: -163.647297 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -472.699936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.699936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.867249 (E_RNA) where: Base-Base interactions energy: -307.266 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.187 local terms energy: -165.413922 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -43.745 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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -484.350774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.350774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.412105 (E_RNA) where: Base-Base interactions energy: -315.012 where: short stacking energy: -155.037 Base-Backbone interact. energy: -1.513 local terms energy: -174.888040 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 7.061 (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: 346 Temperature: 1.150000 Total energy: -446.805778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.805778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.810708 (E_RNA) where: Base-Base interactions energy: -301.476 where: short stacking energy: -113.958 Base-Backbone interact. energy: 0.271 local terms energy: -145.605532 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -33.300 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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -414.718008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.718008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.794951 (E_RNA) where: Base-Base interactions energy: -262.553 where: short stacking energy: -112.157 Base-Backbone interact. energy: -0.653 local terms energy: -151.588037 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -33.002 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: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -386.893648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.893648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.463701 (E_RNA) where: Base-Base interactions energy: -256.011 where: short stacking energy: -112.141 Base-Backbone interact. energy: -0.743 local terms energy: -132.709570 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 2.570 (S_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: 346 Temperature: 1.300000 Total energy: -373.405221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.405221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.445113 (E_RNA) where: Base-Base interactions energy: -252.692 where: short stacking energy: -103.662 Base-Backbone interact. energy: 0.481 local terms energy: -122.233496 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -397.549388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.549388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.723423 (E_RNA) where: Base-Base interactions energy: -260.778 where: short stacking energy: -118.299 Base-Backbone interact. energy: 0.731 local terms energy: -137.676815 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -30.432 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: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -533.321927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.321927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.717387 (E_RNA) where: Base-Base interactions energy: -362.883 where: short stacking energy: -159.037 Base-Backbone interact. energy: 2.815 local terms energy: -177.648883 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -494.635840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.635840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.167380 (E_RNA) where: Base-Base interactions energy: -329.888 where: short stacking energy: -139.360 Base-Backbone interact. energy: -1.486 local terms energy: -168.794085 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -507.697859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.697859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.871680 (E_RNA) where: Base-Base interactions energy: -339.036 where: short stacking energy: -149.011 Base-Backbone interact. energy: -2.129 local terms energy: -171.706578 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -463.237381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.237381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.885370 (E_RNA) where: Base-Base interactions energy: -297.935 where: short stacking energy: -143.626 Base-Backbone interact. energy: -1.342 local terms energy: -170.607822 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 6.648 (S_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: 347 Temperature: 1.100000 Total energy: -452.481968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.481968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.884162 (E_RNA) where: Base-Base interactions energy: -299.108 where: short stacking energy: -137.804 Base-Backbone interact. energy: -0.915 local terms energy: -152.860632 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -35.298 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: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -455.070806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.070806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.231037 (E_RNA) where: Base-Base interactions energy: -303.823 where: short stacking energy: -136.964 Base-Backbone interact. energy: 0.902 local terms energy: -152.310101 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -38.012 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -437.588509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.588509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.111344 (E_RNA) where: Base-Base interactions energy: -296.459 where: short stacking energy: -129.847 Base-Backbone interact. energy: -0.334 local terms energy: -141.317685 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -388.710173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.710173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.027326 (E_RNA) where: Base-Base interactions energy: -256.979 where: short stacking energy: -117.835 Base-Backbone interact. energy: -0.002 local terms energy: -132.047194 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -392.913650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.913650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.120322 (E_RNA) where: Base-Base interactions energy: -263.265 where: short stacking energy: -111.095 Base-Backbone interact. energy: -1.368 local terms energy: -128.487087 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -30.167 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: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -383.338764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.338764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.949455 (E_RNA) where: Base-Base interactions energy: -256.294 where: short stacking energy: -106.914 Base-Backbone interact. energy: -1.198 local terms energy: -126.457327 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -525.399667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.399667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.693727 (E_RNA) where: Base-Base interactions energy: -358.136 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.348 local terms energy: -173.209187 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 6.294 (S_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: 348 Temperature: 0.950000 Total energy: -503.088872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.088872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.789593 (E_RNA) where: Base-Base interactions energy: -346.765 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.064 local terms energy: -162.960697 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -33.987 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: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -502.391159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.391159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.231403 (E_RNA) where: Base-Base interactions energy: -330.993 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.434 local terms energy: -176.804850 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -472.160877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.160877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.159548 (E_RNA) where: Base-Base interactions energy: -310.813 where: short stacking energy: -144.656 Base-Backbone interact. energy: -1.347 local terms energy: -166.998598 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -453.515016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.515016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.060695 (E_RNA) where: Base-Base interactions energy: -298.260 where: short stacking energy: -121.299 Base-Backbone interact. energy: -0.374 local terms energy: -155.427234 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -458.793546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.793546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.089260 (E_RNA) where: Base-Base interactions energy: -295.718 where: short stacking energy: -124.298 Base-Backbone interact. energy: 0.614 local terms energy: -163.985173 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -43.374 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -400.558234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.558234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.022922 (E_RNA) where: Base-Base interactions energy: -260.647 where: short stacking energy: -110.619 Base-Backbone interact. energy: -0.833 local terms energy: -144.542189 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 5.465 (S_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: 348 Temperature: 1.250000 Total energy: -402.716207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.716207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.174927 (E_RNA) where: Base-Base interactions energy: -265.755 where: short stacking energy: -108.777 Base-Backbone interact. energy: -0.713 local terms energy: -136.706146 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -398.747803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.747803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.934602 (E_RNA) where: Base-Base interactions energy: -251.523 where: short stacking energy: -101.005 Base-Backbone interact. energy: 0.341 local terms energy: -147.752879 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -24.736 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: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -385.606947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.606947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.584265 (E_RNA) where: Base-Base interactions energy: -249.709 where: short stacking energy: -110.875 Base-Backbone interact. energy: -0.740 local terms energy: -140.135192 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -523.881412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.881412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.295757 (E_RNA) where: Base-Base interactions energy: -361.317 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.197 local terms energy: -168.781769 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 6.414 (S_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: 349 Temperature: 0.950000 Total energy: -508.864530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.864530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.156161 (E_RNA) where: Base-Base interactions energy: -336.037 where: short stacking energy: -153.973 Base-Backbone interact. energy: -1.150 local terms energy: -176.968697 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 5.292 (S_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: 349 Temperature: 1.000000 Total energy: -506.395007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.395007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.075460 (E_RNA) where: Base-Base interactions energy: -351.256 where: short stacking energy: -159.141 Base-Backbone interact. energy: 0.508 local terms energy: -161.327610 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 5.680 (S_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: 349 Temperature: 1.050000 Total energy: -451.524517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.524517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.912336 (E_RNA) where: Base-Base interactions energy: -288.774 where: short stacking energy: -116.311 Base-Backbone interact. energy: -0.949 local terms energy: -162.189532 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -31.908 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -467.478459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.478459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.105191 (E_RNA) where: Base-Base interactions energy: -318.913 where: short stacking energy: -145.741 Base-Backbone interact. energy: -0.174 local terms energy: -154.018044 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 5.627 (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: 349 Temperature: 1.150000 Total energy: -424.375269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.375269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.949727 (E_RNA) where: Base-Base interactions energy: -280.319 where: short stacking energy: -124.575 Base-Backbone interact. energy: 0.783 local terms energy: -145.413730 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -414.386039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.386039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.935104 (E_RNA) where: Base-Base interactions energy: -261.576 where: short stacking energy: -120.216 Base-Backbone interact. energy: -0.662 local terms energy: -159.697359 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 7.549 (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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -412.045646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.045646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.247837 (E_RNA) where: Base-Base interactions energy: -272.860 where: short stacking energy: -127.441 Base-Backbone interact. energy: -1.124 local terms energy: -139.264003 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 1.202 (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: 349 Temperature: 1.300000 Total energy: -402.547155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.547155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.119725 (E_RNA) where: Base-Base interactions energy: -268.248 where: short stacking energy: -114.203 Base-Backbone interact. energy: -1.422 local terms energy: -133.449650 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -386.313621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.313621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.512492 (E_RNA) where: Base-Base interactions energy: -257.881 where: short stacking energy: -108.412 Base-Backbone interact. energy: -1.172 local terms energy: -127.459598 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -540.970321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.970321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.699754 (E_RNA) where: Base-Base interactions energy: -370.063 where: short stacking energy: -155.134 Base-Backbone interact. energy: -1.016 local terms energy: -176.621003 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -531.028354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.028354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.068005 (E_RNA) where: Base-Base interactions energy: -358.851 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.948 local terms energy: -177.268768 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 6.040 (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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -494.838997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.838997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.495307 (E_RNA) where: Base-Base interactions energy: -340.601 where: short stacking energy: -146.112 Base-Backbone interact. energy: -0.543 local terms energy: -159.350866 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -471.547172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.547172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.115198 (E_RNA) where: Base-Base interactions energy: -307.629 where: short stacking energy: -145.521 Base-Backbone interact. energy: -1.237 local terms energy: -163.249725 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -432.853336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.853336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.323514 (E_RNA) where: Base-Base interactions energy: -277.110 where: short stacking energy: -128.970 Base-Backbone interact. energy: -0.139 local terms energy: -156.073968 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -456.866000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.866000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.467748 (E_RNA) where: Base-Base interactions energy: -304.917 where: short stacking energy: -134.968 Base-Backbone interact. energy: -0.416 local terms energy: -158.135461 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -407.998850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.998850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.879093 (E_RNA) where: Base-Base interactions energy: -278.452 where: short stacking energy: -116.261 Base-Backbone interact. energy: 1.631 local terms energy: -132.058160 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -407.683626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.683626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.146430 (E_RNA) where: Base-Base interactions energy: -272.727 where: short stacking energy: -115.298 Base-Backbone interact. energy: -0.063 local terms energy: -140.356501 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -387.009594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.009594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.995318 (E_RNA) where: Base-Base interactions energy: -254.654 where: short stacking energy: -111.353 Base-Backbone interact. energy: 0.029 local terms energy: -134.370303 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -383.295907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.295907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.066756 (E_RNA) where: Base-Base interactions energy: -258.725 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.608 local terms energy: -124.734153 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -519.713783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.713783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.085743 (E_RNA) where: Base-Base interactions energy: -352.926 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.557 local terms energy: -172.603387 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 6.372 (S_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: 351 Temperature: 0.950000 Total energy: -517.919319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.919319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.260601 (E_RNA) where: Base-Base interactions energy: -359.663 where: short stacking energy: -142.011 Base-Backbone interact. energy: -0.549 local terms energy: -164.048413 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -484.534838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.534838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.064440 (E_RNA) where: Base-Base interactions energy: -324.291 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.699 local terms energy: -165.074467 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 5.530 (S_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: 351 Temperature: 1.050000 Total energy: -487.172174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.172174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.404610 (E_RNA) where: Base-Base interactions energy: -331.008 where: short stacking energy: -138.930 Base-Backbone interact. energy: 1.925 local terms energy: -158.321852 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -454.959129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.959129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.051384 (E_RNA) where: Base-Base interactions energy: -300.571 where: short stacking energy: -128.919 Base-Backbone interact. energy: -0.755 local terms energy: -153.725926 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -35.575 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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -415.898765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.898765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.708464 (E_RNA) where: Base-Base interactions energy: -260.551 where: short stacking energy: -111.288 Base-Backbone interact. energy: -0.512 local terms energy: -155.645973 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -422.559591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.559591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.280200 (E_RNA) where: Base-Base interactions energy: -274.352 where: short stacking energy: -119.354 Base-Backbone interact. energy: -0.887 local terms energy: -153.041648 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 5.721 (S_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: 351 Temperature: 1.250000 Total energy: -414.756389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.756389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.631164 (E_RNA) where: Base-Base interactions energy: -265.354 where: short stacking energy: -126.109 Base-Backbone interact. energy: -1.210 local terms energy: -149.067572 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -401.652252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.652252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.248110 (E_RNA) where: Base-Base interactions energy: -278.093 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.330 local terms energy: -128.824229 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -390.512178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.512178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.278470 (E_RNA) where: Base-Base interactions energy: -265.177 where: short stacking energy: -103.709 Base-Backbone interact. energy: -0.278 local terms energy: -127.823611 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 2.766 (S_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: 352 Temperature: 0.900000 Total energy: -536.084745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.084745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.920728 (E_RNA) where: Base-Base interactions energy: -363.721 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.622 local terms energy: -177.577918 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 5.836 (S_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: 352 Temperature: 0.950000 Total energy: -519.748907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.748907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.586470 (E_RNA) where: Base-Base interactions energy: -360.251 where: short stacking energy: -146.537 Base-Backbone interact. energy: 1.830 local terms energy: -168.165489 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -474.665609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.665609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.929590 (E_RNA) where: Base-Base interactions energy: -316.108 where: short stacking energy: -145.456 Base-Backbone interact. energy: -0.473 local terms energy: -158.348711 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -41.881 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -474.859110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.859110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.697672 (E_RNA) where: Base-Base interactions energy: -325.419 where: short stacking energy: -136.296 Base-Backbone interact. energy: -0.246 local terms energy: -155.032508 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 5.839 (S_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: 352 Temperature: 1.100000 Total energy: -437.478859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.478859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.550469 (E_RNA) where: Base-Base interactions energy: -284.694 where: short stacking energy: -122.084 Base-Backbone interact. energy: -0.344 local terms energy: -152.512412 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -33.376 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -418.977666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.977666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226308 (E_RNA) where: Base-Base interactions energy: -274.437 where: short stacking energy: -121.900 Base-Backbone interact. energy: -0.651 local terms energy: -144.139067 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -30.161 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: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -411.801700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.801700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.889612 (E_RNA) where: Base-Base interactions energy: -276.199 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.530 local terms energy: -141.161085 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 6.088 (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: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -416.422540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.422540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.667028 (E_RNA) where: Base-Base interactions energy: -275.198 where: short stacking energy: -125.657 Base-Backbone interact. energy: -0.106 local terms energy: -141.363398 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -33.871 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: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -401.257011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.257011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.817746 (E_RNA) where: Base-Base interactions energy: -269.565 where: short stacking energy: -116.257 Base-Backbone interact. energy: -0.577 local terms energy: -131.676276 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -376.514761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.514761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.943607 (E_RNA) where: Base-Base interactions energy: -251.326 where: short stacking energy: -99.915 Base-Backbone interact. energy: -0.324 local terms energy: -130.293055 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -530.864065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.864065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.745376 (E_RNA) where: Base-Base interactions energy: -362.819 where: short stacking energy: -159.328 Base-Backbone interact. energy: -1.487 local terms energy: -172.439331 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 5.881 (S_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: 353 Temperature: 0.950000 Total energy: -540.529068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.529068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.733390 (E_RNA) where: Base-Base interactions energy: -377.249 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.765 local terms energy: -167.719082 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -468.368100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.368100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.652567 (E_RNA) where: Base-Base interactions energy: -309.263 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.639 local terms energy: -158.749799 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -38.739 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -468.514777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.514777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.706956 (E_RNA) where: Base-Base interactions energy: -324.466 where: short stacking energy: -138.930 Base-Backbone interact. energy: 0.871 local terms energy: -145.111884 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -27.340 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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -490.892905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.892905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.579784 (E_RNA) where: Base-Base interactions energy: -338.480 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.822 local terms energy: -157.278535 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -429.266967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.266967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.244367 (E_RNA) where: Base-Base interactions energy: -273.003 where: short stacking energy: -122.470 Base-Backbone interact. energy: -1.075 local terms energy: -161.166363 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 5.977 (S_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: 353 Temperature: 1.200000 Total energy: -417.018280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.018280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.261731 (E_RNA) where: Base-Base interactions energy: -273.055 where: short stacking energy: -107.262 Base-Backbone interact. energy: -0.266 local terms energy: -143.941365 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -393.763839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.763839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.199776 (E_RNA) where: Base-Base interactions energy: -261.814 where: short stacking energy: -110.667 Base-Backbone interact. energy: -0.025 local terms energy: -132.361077 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -392.928379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.928379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.135955 (E_RNA) where: Base-Base interactions energy: -267.366 where: short stacking energy: -107.458 Base-Backbone interact. energy: 4.406 local terms energy: -130.175378 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -25.110 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: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -364.012024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.012024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.022238 (E_RNA) where: Base-Base interactions energy: -250.930 where: short stacking energy: -103.666 Base-Backbone interact. energy: 1.306 local terms energy: -119.398262 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 5.010 (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: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -529.092591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.092591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.457665 (E_RNA) where: Base-Base interactions energy: -364.069 where: short stacking energy: -149.724 Base-Backbone interact. energy: 2.663 local terms energy: -173.051650 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 5.365 (S_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: 354 Temperature: 0.950000 Total energy: -510.883461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.883461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.471404 (E_RNA) where: Base-Base interactions energy: -356.644 where: short stacking energy: -159.547 Base-Backbone interact. energy: -1.166 local terms energy: -159.660799 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 6.588 (S_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: -505.922437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.922437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.539495 (E_RNA) where: Base-Base interactions energy: -335.011 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.478 local terms energy: -171.049697 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -456.306948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.306948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.726743 (E_RNA) where: Base-Base interactions energy: -300.743 where: short stacking energy: -136.416 Base-Backbone interact. energy: -0.324 local terms energy: -155.660105 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -475.250177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.250177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.717271 (E_RNA) where: Base-Base interactions energy: -320.973 where: short stacking energy: -120.825 Base-Backbone interact. energy: -1.617 local terms energy: -159.127629 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 6.467 (S_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: 354 Temperature: 1.150000 Total energy: -434.680390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.680390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.520317 (E_RNA) where: Base-Base interactions energy: -288.589 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.681 local terms energy: -151.249714 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -414.007421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.007421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.447336 (E_RNA) where: Base-Base interactions energy: -276.824 where: short stacking energy: -119.391 Base-Backbone interact. energy: -0.235 local terms energy: -137.388824 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -26.191 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: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -419.204175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.204175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.688400 (E_RNA) where: Base-Base interactions energy: -275.051 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.604 local terms energy: -144.033347 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -28.486 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: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -397.925123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.925123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.035074 (E_RNA) where: Base-Base interactions energy: -257.438 where: short stacking energy: -110.018 Base-Backbone interact. energy: 0.866 local terms energy: -141.462841 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -33.691 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: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -380.698817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.698817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.074205 (E_RNA) where: Base-Base interactions energy: -246.918 where: short stacking energy: -105.392 Base-Backbone interact. energy: 1.215 local terms energy: -140.372168 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 5.375 (S_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: 355 Temperature: 0.900000 Total energy: -539.807857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.807857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.032796 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -150.224 Base-Backbone interact. energy: -0.883 local terms energy: -158.225428 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -513.418931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.418931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.643264 (E_RNA) where: Base-Base interactions energy: -344.464 where: short stacking energy: -156.930 Base-Backbone interact. energy: -1.145 local terms energy: -173.034025 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -495.125221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.125221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.549506 (E_RNA) where: Base-Base interactions energy: -325.274 where: short stacking energy: -134.647 Base-Backbone interact. energy: -1.767 local terms energy: -168.508275 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -466.497801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.497801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.367947 (E_RNA) where: Base-Base interactions energy: -316.803 where: short stacking energy: -128.470 Base-Backbone interact. energy: -0.099 local terms energy: -154.466682 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 4.870 (S_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: 355 Temperature: 1.100000 Total energy: -440.254257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.254257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.774439 (E_RNA) where: Base-Base interactions energy: -283.900 where: short stacking energy: -128.358 Base-Backbone interact. energy: -0.262 local terms energy: -156.613032 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -33.388 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: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -464.292768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.292768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.840580 (E_RNA) where: Base-Base interactions energy: -310.644 where: short stacking energy: -133.320 Base-Backbone interact. energy: -0.536 local terms energy: -160.661124 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 7.548 (S_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: 355 Temperature: 1.200000 Total energy: -418.424897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.424897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.514882 (E_RNA) where: Base-Base interactions energy: -283.765 where: short stacking energy: -112.952 Base-Backbone interact. energy: -0.978 local terms energy: -133.771133 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -31.710 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -421.181133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.181133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.423053 (E_RNA) where: Base-Base interactions energy: -279.939 where: short stacking energy: -139.167 Base-Backbone interact. energy: 1.145 local terms energy: -144.629850 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 2.242 (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: 355 Temperature: 1.300000 Total energy: -400.666428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.666428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.706865 (E_RNA) where: Base-Base interactions energy: -263.950 where: short stacking energy: -108.150 Base-Backbone interact. energy: -0.391 local terms energy: -136.366095 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -392.864783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.864783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.734359 (E_RNA) where: Base-Base interactions energy: -260.328 where: short stacking energy: -113.460 Base-Backbone interact. energy: -0.902 local terms energy: -137.504675 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -536.526205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.526205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.537014 (E_RNA) where: Base-Base interactions energy: -368.343 where: short stacking energy: -137.815 Base-Backbone interact. energy: -2.255 local terms energy: -171.938599 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 6.011 (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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -512.122646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.122646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.882570 (E_RNA) where: Base-Base interactions energy: -338.535 where: short stacking energy: -151.195 Base-Backbone interact. energy: -1.225 local terms energy: -177.122974 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -487.994976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.994976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.060305 (E_RNA) where: Base-Base interactions energy: -336.059 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.226 local terms energy: -156.774561 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 5.065 (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: 356 Temperature: 1.050000 Total energy: -500.393329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.393329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.875624 (E_RNA) where: Base-Base interactions energy: -334.686 where: short stacking energy: -140.700 Base-Backbone interact. energy: -0.050 local terms energy: -166.140401 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -431.362809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.362809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.423988 (E_RNA) where: Base-Base interactions energy: -287.866 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.419 local terms energy: -143.138820 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -33.284 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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -437.057251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.057251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.890215 (E_RNA) where: Base-Base interactions energy: -286.301 where: short stacking energy: -121.678 Base-Backbone interact. energy: 1.041 local terms energy: -157.630111 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 5.833 (S_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: 356 Temperature: 1.200000 Total energy: -412.184376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.184376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.423871 (E_RNA) where: Base-Base interactions energy: -280.245 where: short stacking energy: -116.362 Base-Backbone interact. energy: -0.699 local terms energy: -131.479771 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -30.490 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: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -416.147169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.147169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.700393 (E_RNA) where: Base-Base interactions energy: -276.221 where: short stacking energy: -111.595 Base-Backbone interact. energy: -0.362 local terms energy: -140.116470 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -28.598 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: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -421.646945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.646945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.506446 (E_RNA) where: Base-Base interactions energy: -285.165 where: short stacking energy: -120.387 Base-Backbone interact. energy: -1.604 local terms energy: -140.737378 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -355.205252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.205252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.272334 (E_RNA) where: Base-Base interactions energy: -237.055 where: short stacking energy: -96.619 Base-Backbone interact. energy: -0.171 local terms energy: -118.046051 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -18.263 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -531.013103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.013103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.152810 (E_RNA) where: Base-Base interactions energy: -377.174 where: short stacking energy: -148.719 Base-Backbone interact. energy: -1.740 local terms energy: -158.238633 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 6.140 (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: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -501.726369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.726369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.610355 (E_RNA) where: Base-Base interactions energy: -335.236 where: short stacking energy: -145.804 Base-Backbone interact. energy: -1.094 local terms energy: -170.280414 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 4.884 (S_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: 357 Temperature: 1.000000 Total energy: -507.786660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.786660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.097743 (E_RNA) where: Base-Base interactions energy: -361.379 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.914 local terms energy: -151.804799 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 6.311 (S_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: 357 Temperature: 1.050000 Total energy: -472.354811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.354811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.540366 (E_RNA) where: Base-Base interactions energy: -325.685 where: short stacking energy: -141.148 Base-Backbone interact. energy: 1.313 local terms energy: -148.168010 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -25.560 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: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -433.785364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.785364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.889724 (E_RNA) where: Base-Base interactions energy: -294.596 where: short stacking energy: -118.136 Base-Backbone interact. energy: -1.277 local terms energy: -138.016769 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -425.749660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.749660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.337019 (E_RNA) where: Base-Base interactions energy: -282.894 where: short stacking energy: -127.580 Base-Backbone interact. energy: -0.854 local terms energy: -142.589071 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -411.991700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.991700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.180900 (E_RNA) where: Base-Base interactions energy: -276.647 where: short stacking energy: -121.647 Base-Backbone interact. energy: 4.840 local terms energy: -146.374260 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -409.437294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.437294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.847192 (E_RNA) where: Base-Base interactions energy: -271.816 where: short stacking energy: -111.287 Base-Backbone interact. energy: -0.470 local terms energy: -143.561532 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 6.410 (S_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: -383.197271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.197271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.598123 (E_RNA) where: Base-Base interactions energy: -244.992 where: short stacking energy: -103.022 Base-Backbone interact. energy: -0.680 local terms energy: -137.926231 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -25.712 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: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -367.755764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.755764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.392944 (E_RNA) where: Base-Base interactions energy: -247.790 where: short stacking energy: -105.467 Base-Backbone interact. energy: 0.287 local terms energy: -120.890326 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -539.475386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.475386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.972936 (E_RNA) where: Base-Base interactions energy: -367.227 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.257 local terms energy: -177.489011 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -44.041 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: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -499.197327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.197327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.820742 (E_RNA) where: Base-Base interactions energy: -339.884 where: short stacking energy: -135.097 Base-Backbone interact. energy: -0.902 local terms energy: -165.035246 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 6.623 (S_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: 358 Temperature: 1.000000 Total energy: -511.554365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.554365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885527 (E_RNA) where: Base-Base interactions energy: -354.109 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.664 local terms energy: -163.112738 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -480.400539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.400539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.853923 (E_RNA) where: Base-Base interactions energy: -324.166 where: short stacking energy: -124.145 Base-Backbone interact. energy: -0.773 local terms energy: -155.914949 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -32.284 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -427.190908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.190908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.269233 (E_RNA) where: Base-Base interactions energy: -274.687 where: short stacking energy: -106.795 Base-Backbone interact. energy: -1.294 local terms energy: -151.288135 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -25.776 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: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -406.583332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.583332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.900245 (E_RNA) where: Base-Base interactions energy: -261.398 where: short stacking energy: -118.783 Base-Backbone interact. energy: 2.488 local terms energy: -147.990552 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -35.865 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: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -419.167424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.167424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.334278 (E_RNA) where: Base-Base interactions energy: -275.031 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.082 local terms energy: -149.221596 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 5.167 (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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -418.783540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.783540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.193528 (E_RNA) where: Base-Base interactions energy: -283.596 where: short stacking energy: -129.930 Base-Backbone interact. energy: -1.262 local terms energy: -139.336093 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 5.410 (S_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: 358 Temperature: 1.300000 Total energy: -386.267952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.267952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.878437 (E_RNA) where: Base-Base interactions energy: -257.010 where: short stacking energy: -104.584 Base-Backbone interact. energy: -1.346 local terms energy: -128.522431 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -383.834622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.834622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.035254 (E_RNA) where: Base-Base interactions energy: -253.059 where: short stacking energy: -105.625 Base-Backbone interact. energy: 0.034 local terms energy: -131.009878 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -22.591 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: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -532.770823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.770823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.778249 (E_RNA) where: Base-Base interactions energy: -359.042 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.385 local terms energy: -179.351756 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -502.700974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.700974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.894713 (E_RNA) where: Base-Base interactions energy: -341.077 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.920 local terms energy: -165.898410 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -501.325112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.325112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.853404 (E_RNA) where: Base-Base interactions energy: -341.641 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.602 local terms energy: -165.610240 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -461.815327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.815327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.100752 (E_RNA) where: Base-Base interactions energy: -318.634 where: short stacking energy: -134.538 Base-Backbone interact. energy: 1.054 local terms energy: -144.520391 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -27.997 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: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -429.704563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.704563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.768064 (E_RNA) where: Base-Base interactions energy: -289.024 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.118 local terms energy: -140.625815 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -34.626 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -455.049320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.049320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.833687 (E_RNA) where: Base-Base interactions energy: -304.175 where: short stacking energy: -131.015 Base-Backbone interact. energy: -0.494 local terms energy: -160.164413 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 9.784 (S_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: 359 Temperature: 1.200000 Total energy: -414.074231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.074231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.426300 (E_RNA) where: Base-Base interactions energy: -266.807 where: short stacking energy: -120.134 Base-Backbone interact. energy: -1.241 local terms energy: -146.378083 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -30.962 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -404.920357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.920357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.386220 (E_RNA) where: Base-Base interactions energy: -269.393 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.448 local terms energy: -135.545671 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -25.199 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: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -402.242057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.242057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.791707 (E_RNA) where: Base-Base interactions energy: -273.336 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.927 local terms energy: -134.528825 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -372.757117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.757117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.919738 (E_RNA) where: Base-Base interactions energy: -247.529 where: short stacking energy: -113.526 Base-Backbone interact. energy: -1.814 local terms energy: -124.577231 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 1.163 (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: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -522.215313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.215313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.456517 (E_RNA) where: Base-Base interactions energy: -353.325 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.833 local terms energy: -173.298207 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -520.819343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.819343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.234910 (E_RNA) where: Base-Base interactions energy: -356.035 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.219 local terms energy: -170.980491 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -503.969895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.969895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.146516 (E_RNA) where: Base-Base interactions energy: -329.236 where: short stacking energy: -146.576 Base-Backbone interact. energy: -1.800 local terms energy: -179.110325 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 6.177 (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: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -484.018094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.018094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.225055 (E_RNA) where: Base-Base interactions energy: -334.958 where: short stacking energy: -136.925 Base-Backbone interact. energy: -0.549 local terms energy: -148.717273 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -35.243 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -455.065666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.065666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.666299 (E_RNA) where: Base-Base interactions energy: -318.491 where: short stacking energy: -112.251 Base-Backbone interact. energy: -0.058 local terms energy: -140.118098 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 3.601 (S_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: 360 Temperature: 1.150000 Total energy: -434.594408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.594408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.794280 (E_RNA) where: Base-Base interactions energy: -286.161 where: short stacking energy: -136.950 Base-Backbone interact. energy: -0.884 local terms energy: -147.749212 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -31.922 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: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -417.032768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.032768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.716812 (E_RNA) where: Base-Base interactions energy: -278.518 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.378 local terms energy: -138.821549 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -29.634 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -374.906900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.906900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.253647 (E_RNA) where: Base-Base interactions energy: -259.636 where: short stacking energy: -105.582 Base-Backbone interact. energy: -1.240 local terms energy: -114.377701 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -406.847268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.847268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.657016 (E_RNA) where: Base-Base interactions energy: -282.568 where: short stacking energy: -124.695 Base-Backbone interact. energy: 0.176 local terms energy: -133.265085 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 8.810 (S_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: 360 Temperature: 1.350000 Total energy: -382.713302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.713302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.847599 (E_RNA) where: Base-Base interactions energy: -252.875 where: short stacking energy: -105.045 Base-Backbone interact. energy: -0.528 local terms energy: -129.444941 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -21.199 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: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -508.891883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.891883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.328080 (E_RNA) where: Base-Base interactions energy: -334.036 where: short stacking energy: -144.012 Base-Backbone interact. energy: -1.435 local terms energy: -177.857555 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 4.436 (S_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: 361 Temperature: 0.950000 Total energy: -511.263746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.263746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.987582 (E_RNA) where: Base-Base interactions energy: -334.602 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.791 local terms energy: -182.594242 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 6.724 (S_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: 361 Temperature: 1.000000 Total energy: -497.007709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.007709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.770634 (E_RNA) where: Base-Base interactions energy: -339.467 where: short stacking energy: -137.974 Base-Backbone interact. energy: 0.103 local terms energy: -163.406156 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -496.768217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.768217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.131685 (E_RNA) where: Base-Base interactions energy: -336.314 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.186 local terms energy: -166.631478 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 6.363 (S_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: 361 Temperature: 1.100000 Total energy: -491.663514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.663514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.714138 (E_RNA) where: Base-Base interactions energy: -334.923 where: short stacking energy: -145.420 Base-Backbone interact. energy: -0.908 local terms energy: -155.883430 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -40.155 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: 361 Temperature: 1.150000 Total energy: -436.196466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.196466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.817507 (E_RNA) where: Base-Base interactions energy: -276.246 where: short stacking energy: -121.575 Base-Backbone interact. energy: -0.962 local terms energy: -159.609712 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -36.922 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: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -423.916798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.916798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.121860 (E_RNA) where: Base-Base interactions energy: -289.691 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.357 local terms energy: -134.073095 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -35.188 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: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -407.108538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.108538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.776722 (E_RNA) where: Base-Base interactions energy: -273.165 where: short stacking energy: -128.198 Base-Backbone interact. energy: -0.242 local terms energy: -138.369903 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 4.668 (S_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: 361 Temperature: 1.300000 Total energy: -400.792372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.792372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.169850 (E_RNA) where: Base-Base interactions energy: -268.524 where: short stacking energy: -112.299 Base-Backbone interact. energy: 5.985 local terms energy: -138.630586 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -364.387173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.387173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.263391 (E_RNA) where: Base-Base interactions energy: -239.212 where: short stacking energy: -99.565 Base-Backbone interact. energy: -0.765 local terms energy: -125.286324 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -516.169213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.169213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.980954 (E_RNA) where: Base-Base interactions energy: -347.031 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.552 local terms energy: -174.397971 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 5.812 (S_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: 362 Temperature: 0.950000 Total energy: -514.028262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.028262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.620977 (E_RNA) where: Base-Base interactions energy: -356.952 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.820 local terms energy: -161.849004 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -506.758726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.758726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.813473 (E_RNA) where: Base-Base interactions energy: -343.541 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.211 local terms energy: -169.061654 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 6.055 (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: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -492.332629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.332629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.300093 (E_RNA) where: Base-Base interactions energy: -335.703 where: short stacking energy: -151.624 Base-Backbone interact. energy: 0.732 local terms energy: -162.328889 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 4.967 (S_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: 362 Temperature: 1.100000 Total energy: -472.783008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.783008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.086113 (E_RNA) where: Base-Base interactions energy: -307.700 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.693 local terms energy: -164.692571 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -36.758 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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -428.984192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.984192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.032239 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -117.739 Base-Backbone interact. energy: -0.526 local terms energy: -137.336805 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -34.580 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: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -411.156378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.156378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.626971 (E_RNA) where: Base-Base interactions energy: -280.723 where: short stacking energy: -116.384 Base-Backbone interact. energy: -0.214 local terms energy: -134.689548 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 4.471 (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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -403.602686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.602686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.413500 (E_RNA) where: Base-Base interactions energy: -261.343 where: short stacking energy: -118.067 Base-Backbone interact. energy: 0.784 local terms energy: -143.854367 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -381.112257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.112257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.447148 (E_RNA) where: Base-Base interactions energy: -253.285 where: short stacking energy: -99.211 Base-Backbone interact. energy: -0.353 local terms energy: -127.808238 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -14.741 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: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -370.879053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.879053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.321042 (E_RNA) where: Base-Base interactions energy: -252.141 where: short stacking energy: -99.469 Base-Backbone interact. energy: 1.787 local terms energy: -120.967261 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -521.191392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.191392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.786759 (E_RNA) where: Base-Base interactions energy: -352.683 where: short stacking energy: -157.348 Base-Backbone interact. energy: -1.715 local terms energy: -173.388571 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 6.595 (S_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: 363 Temperature: 0.950000 Total energy: -528.186703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.186703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.117886 (E_RNA) where: Base-Base interactions energy: -361.020 where: short stacking energy: -163.814 Base-Backbone interact. energy: 0.934 local terms energy: -174.031505 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 5.931 (S_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: 363 Temperature: 1.000000 Total energy: -489.679854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.679854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.505242 (E_RNA) where: Base-Base interactions energy: -328.727 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.456 local terms energy: -166.321476 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -492.010831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.010831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.728389 (E_RNA) where: Base-Base interactions energy: -327.650 where: short stacking energy: -133.474 Base-Backbone interact. energy: -1.011 local terms energy: -169.067166 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -477.502088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.502088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.811745 (E_RNA) where: Base-Base interactions energy: -327.099 where: short stacking energy: -134.988 Base-Backbone interact. energy: -0.031 local terms energy: -150.681746 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -441.497106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.497106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.620686 (E_RNA) where: Base-Base interactions energy: -302.369 where: short stacking energy: -125.825 Base-Backbone interact. energy: -0.427 local terms energy: -143.824994 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 5.124 (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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -416.364412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.364412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.863419 (E_RNA) where: Base-Base interactions energy: -275.448 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.953 local terms energy: -140.462629 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -393.878700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.878700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.300672 (E_RNA) where: Base-Base interactions energy: -259.909 where: short stacking energy: -107.365 Base-Backbone interact. energy: -0.573 local terms energy: -133.818333 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -387.180017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.180017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.111858 (E_RNA) where: Base-Base interactions energy: -246.602 where: short stacking energy: -93.169 Base-Backbone interact. energy: -0.510 local terms energy: -140.999855 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -375.921354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.921354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.315411 (E_RNA) where: Base-Base interactions energy: -243.804 where: short stacking energy: -101.448 Base-Backbone interact. energy: -1.113 local terms energy: -131.397754 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -19.734 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: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -526.527826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.527826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.810603 (E_RNA) where: Base-Base interactions energy: -368.291 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.921 local terms energy: -163.598963 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 6.283 (S_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: 364 Temperature: 0.950000 Total energy: -514.943070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.943070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.354834 (E_RNA) where: Base-Base interactions energy: -342.882 where: short stacking energy: -152.752 Base-Backbone interact. energy: -1.027 local terms energy: -177.445895 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -481.446008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.446008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.567890 (E_RNA) where: Base-Base interactions energy: -315.025 where: short stacking energy: -137.223 Base-Backbone interact. energy: 0.651 local terms energy: -174.194034 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 7.122 (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: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -496.157769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.157769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.482325 (E_RNA) where: Base-Base interactions energy: -350.845 where: short stacking energy: -150.787 Base-Backbone interact. energy: 0.958 local terms energy: -152.595004 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 6.325 (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: 364 Temperature: 1.100000 Total energy: -468.274082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.274082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.337235 (E_RNA) where: Base-Base interactions energy: -316.757 where: short stacking energy: -119.315 Base-Backbone interact. energy: 0.472 local terms energy: -152.052659 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -36.196 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -429.048399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.048399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.994722 (E_RNA) where: Base-Base interactions energy: -285.369 where: short stacking energy: -134.177 Base-Backbone interact. energy: -0.309 local terms energy: -147.316737 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -414.966780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.966780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.305564 (E_RNA) where: Base-Base interactions energy: -263.492 where: short stacking energy: -110.997 Base-Backbone interact. energy: -2.324 local terms energy: -149.488915 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -28.757 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -397.992104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.992104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.588930 (E_RNA) where: Base-Base interactions energy: -269.725 where: short stacking energy: -101.993 Base-Backbone interact. energy: -0.238 local terms energy: -128.625639 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -367.983145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.983145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.288517 (E_RNA) where: Base-Base interactions energy: -248.034 where: short stacking energy: -107.005 Base-Backbone interact. energy: 0.258 local terms energy: -120.512395 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -23.669 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: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -376.001572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.001572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.769830 (E_RNA) where: Base-Base interactions energy: -261.421 where: short stacking energy: -109.208 Base-Backbone interact. energy: -0.772 local terms energy: -114.576824 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -544.041444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.041444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.963087 (E_RNA) where: Base-Base interactions energy: -379.077 where: short stacking energy: -156.567 Base-Backbone interact. energy: -1.099 local terms energy: -168.786995 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 4.922 (S_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: 365 Temperature: 0.950000 Total energy: -518.968898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.968898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.667053 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.176 local terms energy: -145.480362 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 5.698 (S_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: 365 Temperature: 1.000000 Total energy: -497.081079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.081079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.596866 (E_RNA) where: Base-Base interactions energy: -338.898 where: short stacking energy: -138.318 Base-Backbone interact. energy: 0.924 local terms energy: -165.622464 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -491.971663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.971663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.630753 (E_RNA) where: Base-Base interactions energy: -339.583 where: short stacking energy: -154.511 Base-Backbone interact. energy: 1.266 local terms energy: -161.313761 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -476.010068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.010068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.224926 (E_RNA) where: Base-Base interactions energy: -323.721 where: short stacking energy: -127.355 Base-Backbone interact. energy: -0.418 local terms energy: -152.086541 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -457.359862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.359862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.514072 (E_RNA) where: Base-Base interactions energy: -300.013 where: short stacking energy: -126.959 Base-Backbone interact. energy: 1.162 local terms energy: -158.663222 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -35.965 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: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -403.221178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.221178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.492081 (E_RNA) where: Base-Base interactions energy: -276.791 where: short stacking energy: -119.823 Base-Backbone interact. energy: -0.360 local terms energy: -132.340920 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 6.271 (S_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: 365 Temperature: 1.250000 Total energy: -386.955068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.955068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.338336 (E_RNA) where: Base-Base interactions energy: -263.061 where: short stacking energy: -113.770 Base-Backbone interact. energy: -0.192 local terms energy: -124.086169 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -21.885 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: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -404.295045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.295045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.750707 (E_RNA) where: Base-Base interactions energy: -273.905 where: short stacking energy: -116.457 Base-Backbone interact. energy: 0.129 local terms energy: -130.974197 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -375.153521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.153521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.845810 (E_RNA) where: Base-Base interactions energy: -239.313 where: short stacking energy: -113.548 Base-Backbone interact. energy: -1.222 local terms energy: -135.311123 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -22.062 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: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -541.815155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.815155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.113424 (E_RNA) where: Base-Base interactions energy: -367.155 where: short stacking energy: -151.914 Base-Backbone interact. energy: -1.522 local terms energy: -178.437048 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 5.298 (S_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: 366 Temperature: 0.950000 Total energy: -522.001981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.001981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.152707 (E_RNA) where: Base-Base interactions energy: -370.969 where: short stacking energy: -149.093 Base-Backbone interact. energy: -1.177 local terms energy: -157.006307 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -487.686859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.686859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.700571 (E_RNA) where: Base-Base interactions energy: -320.846 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.908 local terms energy: -171.946507 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 6.014 (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: 366 Temperature: 1.050000 Total energy: -491.702510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.702510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.934660 (E_RNA) where: Base-Base interactions energy: -329.146 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.833 local terms energy: -167.955601 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -461.622547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.622547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.820151 (E_RNA) where: Base-Base interactions energy: -302.979 where: short stacking energy: -132.539 Base-Backbone interact. energy: -0.608 local terms energy: -158.232694 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -422.761608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.761608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.049325 (E_RNA) where: Base-Base interactions energy: -272.891 where: short stacking energy: -116.657 Base-Backbone interact. energy: -1.328 local terms energy: -148.830120 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -28.088 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -410.629783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.629783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.941869 (E_RNA) where: Base-Base interactions energy: -276.585 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.430 local terms energy: -133.926485 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -35.203 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: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -394.408538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.408538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.035312 (E_RNA) where: Base-Base interactions energy: -265.488 where: short stacking energy: -117.667 Base-Backbone interact. energy: 0.943 local terms energy: -137.490396 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -381.746717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.746717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.137915 (E_RNA) where: Base-Base interactions energy: -254.081 where: short stacking energy: -110.312 Base-Backbone interact. energy: 0.582 local terms energy: -128.638545 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -389.382157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.382157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.512161 (E_RNA) where: Base-Base interactions energy: -247.196 where: short stacking energy: -111.428 Base-Backbone interact. energy: -0.117 local terms energy: -144.199194 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 2.130 (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: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -533.285096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.285096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.141204 (E_RNA) where: Base-Base interactions energy: -363.443 where: short stacking energy: -150.703 Base-Backbone interact. energy: 0.603 local terms energy: -176.301564 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 5.856 (S_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: 367 Temperature: 0.950000 Total energy: -515.146362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.146362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.128966 (E_RNA) where: Base-Base interactions energy: -343.160 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.277 local terms energy: -177.691976 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -477.083783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.083783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.523189 (E_RNA) where: Base-Base interactions energy: -304.301 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.719 local terms energy: -178.502899 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 6.439 (S_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: -496.706544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.706544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.063509 (E_RNA) where: Base-Base interactions energy: -342.769 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.566 local terms energy: -153.727773 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -483.269303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.269303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.506505 (E_RNA) where: Base-Base interactions energy: -326.051 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.908 local terms energy: -162.548396 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 6.237 (S_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: 367 Temperature: 1.150000 Total energy: -418.884243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.884243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.248695 (E_RNA) where: Base-Base interactions energy: -284.055 where: short stacking energy: -113.773 Base-Backbone interact. energy: 1.131 local terms energy: -136.324392 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -31.999 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -415.385217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.385217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.626314 (E_RNA) where: Base-Base interactions energy: -273.164 where: short stacking energy: -123.973 Base-Backbone interact. energy: -0.169 local terms energy: -142.294015 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -388.276685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.276685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.641044 (E_RNA) where: Base-Base interactions energy: -264.920 where: short stacking energy: -116.681 Base-Backbone interact. energy: -0.287 local terms energy: -123.433555 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -395.105524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.105524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.587624 (E_RNA) where: Base-Base interactions energy: -277.116 where: short stacking energy: -121.500 Base-Backbone interact. energy: -0.374 local terms energy: -132.097636 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 14.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -377.248541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.248541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.437282 (E_RNA) where: Base-Base interactions energy: -256.411 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.873 local terms energy: -120.153172 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -539.926538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.926538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.279821 (E_RNA) where: Base-Base interactions energy: -363.332 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.626 local terms energy: -181.322553 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -498.687496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.687496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.041386 (E_RNA) where: Base-Base interactions energy: -333.997 where: short stacking energy: -145.734 Base-Backbone interact. energy: -0.501 local terms energy: -170.542963 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 6.354 (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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -490.993966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.993966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.581821 (E_RNA) where: Base-Base interactions energy: -322.654 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.961 local terms energy: -174.966294 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 7.588 (S_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: -492.279505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.279505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.856957 (E_RNA) where: Base-Base interactions energy: -333.610 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.058 local terms energy: -159.189602 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -36.963 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -467.166610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.166610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.418443 (E_RNA) where: Base-Base interactions energy: -328.495 where: short stacking energy: -118.720 Base-Backbone interact. energy: -0.339 local terms energy: -143.583991 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -436.220222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.220222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.643342 (E_RNA) where: Base-Base interactions energy: -275.265 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.498 local terms energy: -160.880821 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -35.214 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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -401.678430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.678430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.915437 (E_RNA) where: Base-Base interactions energy: -274.048 where: short stacking energy: -122.430 Base-Backbone interact. energy: -0.131 local terms energy: -127.736650 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -34.002 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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -388.678134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.678134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.567183 (E_RNA) where: Base-Base interactions energy: -255.866 where: short stacking energy: -99.434 Base-Backbone interact. energy: -0.960 local terms energy: -132.740634 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -391.824158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.824158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.348811 (E_RNA) where: Base-Base interactions energy: -249.864 where: short stacking energy: -99.524 Base-Backbone interact. energy: -0.523 local terms energy: -141.961074 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -23.875 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -369.322301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.322301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.917857 (E_RNA) where: Base-Base interactions energy: -260.302 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.324 local terms energy: -117.291106 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 8.596 (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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -537.580645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.580645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.271775 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -159.138 Base-Backbone interact. energy: 0.329 local terms energy: -168.313240 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -503.349507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.349507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.287821 (E_RNA) where: Base-Base interactions energy: -338.595 where: short stacking energy: -157.169 Base-Backbone interact. energy: 0.593 local terms energy: -171.285737 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 5.938 (S_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: 369 Temperature: 1.000000 Total energy: -499.759994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.759994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.083566 (E_RNA) where: Base-Base interactions energy: -338.792 where: short stacking energy: -148.594 Base-Backbone interact. energy: -0.224 local terms energy: -167.067553 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 6.324 (S_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: -475.960816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.960816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.138268 (E_RNA) where: Base-Base interactions energy: -314.152 where: short stacking energy: -126.422 Base-Backbone interact. energy: -0.353 local terms energy: -161.633771 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -461.497454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.497454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.868279 (E_RNA) where: Base-Base interactions energy: -313.152 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.374 local terms energy: -154.342723 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 6.371 (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: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -444.532333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.532333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.869864 (E_RNA) where: Base-Base interactions energy: -282.991 where: short stacking energy: -131.126 Base-Backbone interact. energy: -0.162 local terms energy: -161.716978 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.338 (S_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: 369 Temperature: 1.200000 Total energy: -426.301128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.301128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.649112 (E_RNA) where: Base-Base interactions energy: -282.674 where: short stacking energy: -129.633 Base-Backbone interact. energy: -0.814 local terms energy: -143.161869 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -33.748 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: 369 Temperature: 1.250000 Total energy: -399.724369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.724369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.280958 (E_RNA) where: Base-Base interactions energy: -266.224 where: short stacking energy: -114.289 Base-Backbone interact. energy: -1.645 local terms energy: -132.412076 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -377.606883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.606883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.150028 (E_RNA) where: Base-Base interactions energy: -237.198 where: short stacking energy: -98.329 Base-Backbone interact. energy: -1.309 local terms energy: -139.642405 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -372.133971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.133971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.732479 (E_RNA) where: Base-Base interactions energy: -245.717 where: short stacking energy: -99.741 Base-Backbone interact. energy: -2.507 local terms energy: -130.508546 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 6.599 (S_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: 370 Temperature: 0.900000 Total energy: -547.375799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.375799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.445288 (E_RNA) where: Base-Base interactions energy: -383.939 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.565 local terms energy: -168.941481 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 6.069 (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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -503.061097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.061097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.113094 (E_RNA) where: Base-Base interactions energy: -329.141 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.979 local terms energy: -178.993229 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 6.052 (S_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: 370 Temperature: 1.000000 Total energy: -488.281571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.281571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.853291 (E_RNA) where: Base-Base interactions energy: -324.031 where: short stacking energy: -137.257 Base-Backbone interact. energy: -0.280 local terms energy: -168.542516 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -475.746058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.746058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.998996 (E_RNA) where: Base-Base interactions energy: -321.710 where: short stacking energy: -132.684 Base-Backbone interact. energy: -0.302 local terms energy: -153.986557 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -443.794381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.794381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.951157 (E_RNA) where: Base-Base interactions energy: -305.393 where: short stacking energy: -131.822 Base-Backbone interact. energy: -0.469 local terms energy: -138.088447 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -457.864246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.864246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.573615 (E_RNA) where: Base-Base interactions energy: -326.743 where: short stacking energy: -120.758 Base-Backbone interact. energy: -0.774 local terms energy: -135.056622 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 4.709 (S_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: 370 Temperature: 1.200000 Total energy: -416.399905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.399905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.585514 (E_RNA) where: Base-Base interactions energy: -275.747 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.108 local terms energy: -141.730550 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -408.491337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.491337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.011556 (E_RNA) where: Base-Base interactions energy: -280.499 where: short stacking energy: -112.207 Base-Backbone interact. energy: 1.616 local terms energy: -130.129123 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -395.408469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.408469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.258874 (E_RNA) where: Base-Base interactions energy: -272.278 where: short stacking energy: -110.138 Base-Backbone interact. energy: 1.040 local terms energy: -130.020470 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 5.850 (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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -373.499985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.499985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.950011 (E_RNA) where: Base-Base interactions energy: -265.441 where: short stacking energy: -112.328 Base-Backbone interact. energy: -0.386 local terms energy: -108.122479 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -20.847 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: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -547.984441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.984441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.729854 (E_RNA) where: Base-Base interactions energy: -375.575 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.237 local terms energy: -177.918151 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 5.745 (S_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: 371 Temperature: 0.950000 Total energy: -531.374297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.374297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.965017 (E_RNA) where: Base-Base interactions energy: -367.559 where: short stacking energy: -161.650 Base-Backbone interact. energy: 3.052 local terms energy: -173.457593 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 6.591 (S_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: 371 Temperature: 1.000000 Total energy: -500.923156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.923156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.190669 (E_RNA) where: Base-Base interactions energy: -335.210 where: short stacking energy: -140.357 Base-Backbone interact. energy: 0.737 local terms energy: -172.718384 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 6.268 (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: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -479.002652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.002652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.276304 (E_RNA) where: Base-Base interactions energy: -316.028 where: short stacking energy: -127.038 Base-Backbone interact. energy: -0.021 local terms energy: -163.226437 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -447.912933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.912933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.909942 (E_RNA) where: Base-Base interactions energy: -285.427 where: short stacking energy: -135.521 Base-Backbone interact. energy: -0.427 local terms energy: -163.056236 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -462.041808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.041808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.208622 (E_RNA) where: Base-Base interactions energy: -316.889 where: short stacking energy: -133.824 Base-Backbone interact. energy: -1.257 local terms energy: -148.063243 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 4.167 (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: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -429.473604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.473604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.902200 (E_RNA) where: Base-Base interactions energy: -284.796 where: short stacking energy: -122.345 Base-Backbone interact. energy: 0.339 local terms energy: -145.445295 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -387.583234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.583234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.177794 (E_RNA) where: Base-Base interactions energy: -257.674 where: short stacking energy: -111.015 Base-Backbone interact. energy: -0.290 local terms energy: -136.213036 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 6.595 (S_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: -399.964328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.964328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.745909 (E_RNA) where: Base-Base interactions energy: -265.375 where: short stacking energy: -107.488 Base-Backbone interact. energy: 0.880 local terms energy: -136.250773 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -372.735841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.735841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.137521 (E_RNA) where: Base-Base interactions energy: -239.878 where: short stacking energy: -90.202 Base-Backbone interact. energy: -0.518 local terms energy: -132.740782 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -27.983 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: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -540.977088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.977088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.665512 (E_RNA) where: Base-Base interactions energy: -379.363 where: short stacking energy: -162.059 Base-Backbone interact. energy: -1.219 local terms energy: -166.082844 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 5.688 (S_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: 372 Temperature: 0.950000 Total energy: -520.854378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.854378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621456 (E_RNA) where: Base-Base interactions energy: -351.543 where: short stacking energy: -154.742 Base-Backbone interact. energy: 0.701 local terms energy: -175.779721 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 5.767 (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: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -502.592995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.592995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.899098 (E_RNA) where: Base-Base interactions energy: -343.692 where: short stacking energy: -139.872 Base-Backbone interact. energy: -1.485 local terms energy: -162.722158 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -480.195156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.195156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.491777 (E_RNA) where: Base-Base interactions energy: -333.373 where: short stacking energy: -134.307 Base-Backbone interact. energy: -1.020 local terms energy: -146.098955 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -471.347233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.347233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.919185 (E_RNA) where: Base-Base interactions energy: -317.117 where: short stacking energy: -133.973 Base-Backbone interact. energy: -0.419 local terms energy: -160.383626 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -434.159376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.159376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.995064 (E_RNA) where: Base-Base interactions energy: -293.722 where: short stacking energy: -138.855 Base-Backbone interact. energy: 0.889 local terms energy: -142.162278 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -418.138930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.138930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.386687 (E_RNA) where: Base-Base interactions energy: -280.636 where: short stacking energy: -109.433 Base-Backbone interact. energy: 0.175 local terms energy: -137.924794 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -20.610 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -404.619549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.619549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.470618 (E_RNA) where: Base-Base interactions energy: -268.926 where: short stacking energy: -117.203 Base-Backbone interact. energy: -0.151 local terms energy: -142.393130 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 6.851 (S_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: 372 Temperature: 1.300000 Total energy: -388.138700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.138700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.555249 (E_RNA) where: Base-Base interactions energy: -254.839 where: short stacking energy: -99.958 Base-Backbone interact. energy: -1.155 local terms energy: -132.561939 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -393.903584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.903584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.365828 (E_RNA) where: Base-Base interactions energy: -249.586 where: short stacking energy: -102.881 Base-Backbone interact. energy: 0.154 local terms energy: -144.933565 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -24.215 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: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -541.039897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.039897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.505332 (E_RNA) where: Base-Base interactions energy: -368.086 where: short stacking energy: -163.520 Base-Backbone interact. energy: -1.777 local terms energy: -177.642115 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -510.422236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.422236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.385630 (E_RNA) where: Base-Base interactions energy: -336.061 where: short stacking energy: -148.215 Base-Backbone interact. energy: -1.203 local terms energy: -179.121768 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 5.963 (S_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: 373 Temperature: 1.000000 Total energy: -517.754068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.754068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.529649 (E_RNA) where: Base-Base interactions energy: -362.291 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.558 local terms energy: -160.680661 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -487.577515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.577515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.030284 (E_RNA) where: Base-Base interactions energy: -330.404 where: short stacking energy: -142.855 Base-Backbone interact. energy: 0.420 local terms energy: -163.046098 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 5.453 (S_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: 373 Temperature: 1.100000 Total energy: -479.165681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.165681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.591612 (E_RNA) where: Base-Base interactions energy: -315.212 where: short stacking energy: -135.998 Base-Backbone interact. energy: 0.570 local terms energy: -164.949442 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -428.544308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.544308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.707049 (E_RNA) where: Base-Base interactions energy: -280.456 where: short stacking energy: -116.272 Base-Backbone interact. energy: -0.406 local terms energy: -147.844377 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -30.869 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: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -420.748192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.748192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.053438 (E_RNA) where: Base-Base interactions energy: -281.029 where: short stacking energy: -109.999 Base-Backbone interact. energy: -1.025 local terms energy: -138.999011 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -29.881 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -385.030410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.030410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.731591 (E_RNA) where: Base-Base interactions energy: -256.925 where: short stacking energy: -112.828 Base-Backbone interact. energy: -1.531 local terms energy: -127.275719 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -372.131366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.131366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.020507 (E_RNA) where: Base-Base interactions energy: -252.284 where: short stacking energy: -116.905 Base-Backbone interact. energy: 0.532 local terms energy: -121.268575 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -361.308340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.308340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.840500 (E_RNA) where: Base-Base interactions energy: -254.657 where: short stacking energy: -96.523 Base-Backbone interact. energy: -0.158 local terms energy: -107.025825 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -529.185462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.185462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.163937 (E_RNA) where: Base-Base interactions energy: -355.832 where: short stacking energy: -156.090 Base-Backbone interact. energy: -1.440 local terms energy: -176.891632 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 4.978 (S_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: 374 Temperature: 0.950000 Total energy: -512.945228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.945228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.760323 (E_RNA) where: Base-Base interactions energy: -349.383 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.135 local terms energy: -168.241668 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -488.618689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.618689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.663565 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.305 local terms energy: -162.184454 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 6.045 (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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -489.630793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.630793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.367456 (E_RNA) where: Base-Base interactions energy: -331.775 where: short stacking energy: -144.432 Base-Backbone interact. energy: -1.555 local terms energy: -163.037288 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 6.737 (S_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: -478.331091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.331091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.501338 (E_RNA) where: Base-Base interactions energy: -323.839 where: short stacking energy: -144.833 Base-Backbone interact. energy: -0.326 local terms energy: -154.336558 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -36.038 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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -440.199282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.199282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.479314 (E_RNA) where: Base-Base interactions energy: -286.015 where: short stacking energy: -125.753 Base-Backbone interact. energy: -1.434 local terms energy: -153.029810 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -394.716241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.716241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.112920 (E_RNA) where: Base-Base interactions energy: -264.448 where: short stacking energy: -109.377 Base-Backbone interact. energy: 0.146 local terms energy: -130.811060 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -420.927356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.927356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.476053 (E_RNA) where: Base-Base interactions energy: -266.715 where: short stacking energy: -117.147 Base-Backbone interact. energy: -0.970 local terms energy: -153.791462 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -386.871974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.871974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.543706 (E_RNA) where: Base-Base interactions energy: -250.788 where: short stacking energy: -94.886 Base-Backbone interact. energy: -0.453 local terms energy: -136.302672 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -371.384384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.384384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.829008 (E_RNA) where: Base-Base interactions energy: -247.348 where: short stacking energy: -112.471 Base-Backbone interact. energy: -0.438 local terms energy: -125.043343 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -520.504246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.504246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.622727 (E_RNA) where: Base-Base interactions energy: -349.717 where: short stacking energy: -156.716 Base-Backbone interact. energy: -1.680 local terms energy: -176.225342 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 7.118 (S_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: 375 Temperature: 0.950000 Total energy: -523.889257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.889257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712781 (E_RNA) where: Base-Base interactions energy: -370.687 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.284 local terms energy: -158.742235 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -503.612395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.612395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.178915 (E_RNA) where: Base-Base interactions energy: -354.189 where: short stacking energy: -144.565 Base-Backbone interact. energy: -0.480 local terms energy: -155.510301 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -483.117435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.117435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.533970 (E_RNA) where: Base-Base interactions energy: -333.565 where: short stacking energy: -140.903 Base-Backbone interact. energy: -0.592 local terms energy: -149.376278 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -471.725265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.725265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.684850 (E_RNA) where: Base-Base interactions energy: -318.998 where: short stacking energy: -132.641 Base-Backbone interact. energy: -0.294 local terms energy: -159.392975 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -439.353944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.353944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.600506 (E_RNA) where: Base-Base interactions energy: -296.746 where: short stacking energy: -122.560 Base-Backbone interact. energy: -0.828 local terms energy: -142.026724 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -31.353 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: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -410.512590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.512590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.585491 (E_RNA) where: Base-Base interactions energy: -262.607 where: short stacking energy: -111.330 Base-Backbone interact. energy: -0.955 local terms energy: -147.023158 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -27.573 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: 375 Temperature: 1.250000 Total energy: -397.224609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.224609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.063116 (E_RNA) where: Base-Base interactions energy: -266.874 where: short stacking energy: -107.465 Base-Backbone interact. energy: -1.192 local terms energy: -129.996798 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.839 (S_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: 375 Temperature: 1.300000 Total energy: -400.012238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.012238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.209067 (E_RNA) where: Base-Base interactions energy: -266.086 where: short stacking energy: -105.216 Base-Backbone interact. energy: -0.315 local terms energy: -133.807726 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -22.929 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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -381.604924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.604924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.893056 (E_RNA) where: Base-Base interactions energy: -255.291 where: short stacking energy: -109.819 Base-Backbone interact. energy: -0.663 local terms energy: -126.938916 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -28.948 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: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -522.598872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.598872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.934806 (E_RNA) where: Base-Base interactions energy: -353.386 where: short stacking energy: -142.715 Base-Backbone interact. energy: -0.197 local terms energy: -174.351781 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -520.572010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.572010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.938993 (E_RNA) where: Base-Base interactions energy: -360.597 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.201 local terms energy: -166.141427 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 6.367 (S_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: 376 Temperature: 1.000000 Total energy: -493.964349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.964349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.483303 (E_RNA) where: Base-Base interactions energy: -336.206 where: short stacking energy: -149.114 Base-Backbone interact. energy: 0.271 local terms energy: -163.548276 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 5.519 (S_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: 376 Temperature: 1.050000 Total energy: -500.593825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.593825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.681489 (E_RNA) where: Base-Base interactions energy: -338.508 where: short stacking energy: -137.109 Base-Backbone interact. energy: -0.736 local terms energy: -161.437889 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -37.859 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -485.144413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.144413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.573699 (E_RNA) where: Base-Base interactions energy: -342.112 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.267 local terms energy: -148.194831 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -408.709913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.709913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.915569 (E_RNA) where: Base-Base interactions energy: -275.010 where: short stacking energy: -120.724 Base-Backbone interact. energy: -0.178 local terms energy: -133.727369 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -24.613 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: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -409.798498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.798498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.404115 (E_RNA) where: Base-Base interactions energy: -280.071 where: short stacking energy: -110.376 Base-Backbone interact. energy: 1.032 local terms energy: -131.365358 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -416.642403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.642403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.689169 (E_RNA) where: Base-Base interactions energy: -273.697 where: short stacking energy: -116.601 Base-Backbone interact. energy: -1.331 local terms energy: -141.661303 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -28.237 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -410.398491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.398491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.943609 (E_RNA) where: Base-Base interactions energy: -271.659 where: short stacking energy: -117.088 Base-Backbone interact. energy: -0.478 local terms energy: -138.807025 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -396.922730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.922730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.257617 (E_RNA) where: Base-Base interactions energy: -257.917 where: short stacking energy: -108.146 Base-Backbone interact. energy: -0.650 local terms energy: -138.690328 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -529.850785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.850785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.075104 (E_RNA) where: Base-Base interactions energy: -368.814 where: short stacking energy: -144.954 Base-Backbone interact. energy: -0.194 local terms energy: -167.066887 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -544.438274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.438274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.658474 (E_RNA) where: Base-Base interactions energy: -370.518 where: short stacking energy: -157.078 Base-Backbone interact. energy: 0.102 local terms energy: -180.242292 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -490.201656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.201656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.569787 (E_RNA) where: Base-Base interactions energy: -347.058 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.642 local terms energy: -147.870161 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -486.306730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.306730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.389680 (E_RNA) where: Base-Base interactions energy: -326.617 where: short stacking energy: -137.231 Base-Backbone interact. energy: -0.354 local terms energy: -159.418409 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -32.269 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: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -475.895587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.895587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.319528 (E_RNA) where: Base-Base interactions energy: -322.343 where: short stacking energy: -125.403 Base-Backbone interact. energy: 1.387 local terms energy: -160.363506 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 5.424 (S_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: -430.542685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.542685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.630295 (E_RNA) where: Base-Base interactions energy: -292.036 where: short stacking energy: -128.036 Base-Backbone interact. energy: 3.404 local terms energy: -141.997733 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -27.630 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: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -413.869502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.869502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.538110 (E_RNA) where: Base-Base interactions energy: -280.694 where: short stacking energy: -120.025 Base-Backbone interact. energy: -0.480 local terms energy: -133.364155 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -418.376158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.376158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.489871 (E_RNA) where: Base-Base interactions energy: -278.164 where: short stacking energy: -120.365 Base-Backbone interact. energy: -1.550 local terms energy: -138.775713 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -369.367164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.367164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.053472 (E_RNA) where: Base-Base interactions energy: -241.302 where: short stacking energy: -104.585 Base-Backbone interact. energy: -1.213 local terms energy: -127.539017 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -24.490 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -359.641473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.641473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.992139 (E_RNA) where: Base-Base interactions energy: -227.099 where: short stacking energy: -87.553 Base-Backbone interact. energy: 2.131 local terms energy: -135.023669 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -20.980 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: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -521.720084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.720084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.773048 (E_RNA) where: Base-Base interactions energy: -350.385 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.480 local terms energy: -176.908251 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -39.758 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -543.961815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.961815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.672710 (E_RNA) where: Base-Base interactions energy: -373.097 where: short stacking energy: -164.007 Base-Backbone interact. energy: 0.400 local terms energy: -177.975795 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 6.711 (S_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: 378 Temperature: 1.000000 Total energy: -499.304868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.304868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.732297 (E_RNA) where: Base-Base interactions energy: -340.678 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.654 local terms energy: -158.400424 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -38.576 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -483.592861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.592861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.528172 (E_RNA) where: Base-Base interactions energy: -329.906 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.259 local terms energy: -159.363443 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 5.935 (S_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: 378 Temperature: 1.100000 Total energy: -483.428904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.428904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.595878 (E_RNA) where: Base-Base interactions energy: -333.657 where: short stacking energy: -144.273 Base-Backbone interact. energy: -0.187 local terms energy: -160.751647 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 11.167 (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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -415.092487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.092487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.388073 (E_RNA) where: Base-Base interactions energy: -270.752 where: short stacking energy: -118.469 Base-Backbone interact. energy: 0.778 local terms energy: -145.414098 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -26.811 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: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -424.939830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.939830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.014497 (E_RNA) where: Base-Base interactions energy: -284.493 where: short stacking energy: -126.366 Base-Backbone interact. energy: 0.438 local terms energy: -140.959346 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -34.734 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -388.900439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.900439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.136575 (E_RNA) where: Base-Base interactions energy: -252.780 where: short stacking energy: -111.349 Base-Backbone interact. energy: 0.019 local terms energy: -136.376218 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -26.120 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: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -386.321275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.321275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.679836 (E_RNA) where: Base-Base interactions energy: -253.285 where: short stacking energy: -100.198 Base-Backbone interact. energy: -2.744 local terms energy: -130.650915 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -361.772340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.772340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.568590 (E_RNA) where: Base-Base interactions energy: -251.169 where: short stacking energy: -99.926 Base-Backbone interact. energy: -0.587 local terms energy: -110.812662 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -528.572308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.572308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.593341 (E_RNA) where: Base-Base interactions energy: -367.537 where: short stacking energy: -152.954 Base-Backbone interact. energy: -2.094 local terms energy: -164.963156 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -537.561728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.561728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.958034 (E_RNA) where: Base-Base interactions energy: -361.579 where: short stacking energy: -159.423 Base-Backbone interact. energy: -1.176 local terms energy: -180.202456 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 5.396 (S_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: 379 Temperature: 1.000000 Total energy: -496.656130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.656130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.301679 (E_RNA) where: Base-Base interactions energy: -345.179 where: short stacking energy: -146.748 Base-Backbone interact. energy: -0.408 local terms energy: -151.714926 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -486.961152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.961152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.591180 (E_RNA) where: Base-Base interactions energy: -342.925 where: short stacking energy: -145.073 Base-Backbone interact. energy: -1.105 local terms energy: -150.560245 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 7.630 (S_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: 379 Temperature: 1.100000 Total energy: -463.724066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.724066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.158956 (E_RNA) where: Base-Base interactions energy: -310.324 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.162 local terms energy: -158.673182 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 5.435 (S_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: 379 Temperature: 1.150000 Total energy: -438.415251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.415251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.505347 (E_RNA) where: Base-Base interactions energy: -298.647 where: short stacking energy: -137.221 Base-Backbone interact. energy: 1.128 local terms energy: -140.986658 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -36.444 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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -418.254064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.254064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.523278 (E_RNA) where: Base-Base interactions energy: -290.968 where: short stacking energy: -116.845 Base-Backbone interact. energy: -0.487 local terms energy: -127.068361 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -19.959 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: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -399.843087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.843087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964727 (E_RNA) where: Base-Base interactions energy: -259.157 where: short stacking energy: -103.342 Base-Backbone interact. energy: -0.473 local terms energy: -140.334989 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -21.847 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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -380.341972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.341972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.205727 (E_RNA) where: Base-Base interactions energy: -254.755 where: short stacking energy: -109.996 Base-Backbone interact. energy: -0.411 local terms energy: -126.039730 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -388.678932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.678932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.511115 (E_RNA) where: Base-Base interactions energy: -245.594 where: short stacking energy: -110.096 Base-Backbone interact. energy: -0.574 local terms energy: -143.342869 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -532.264165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.264165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.904684 (E_RNA) where: Base-Base interactions energy: -357.469 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.453 local terms energy: -180.983099 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 6.641 (S_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: 380 Temperature: 0.950000 Total energy: -522.067676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.067676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.239063 (E_RNA) where: Base-Base interactions energy: -367.251 where: short stacking energy: -154.525 Base-Backbone interact. energy: 3.114 local terms energy: -164.102094 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -486.130666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.130666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.169546 (E_RNA) where: Base-Base interactions energy: -330.664 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.523 local terms energy: -154.982577 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -33.005 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -486.121877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.121877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.307915 (E_RNA) where: Base-Base interactions energy: -331.777 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.922 local terms energy: -159.608056 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 6.186 (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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -463.658463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.658463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.818730 (E_RNA) where: Base-Base interactions energy: -325.347 where: short stacking energy: -122.463 Base-Backbone interact. energy: 0.076 local terms energy: -138.547421 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -444.646935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.646935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.321275 (E_RNA) where: Base-Base interactions energy: -299.283 where: short stacking energy: -136.529 Base-Backbone interact. energy: 0.752 local terms energy: -146.790906 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -422.447551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.447551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.245707 (E_RNA) where: Base-Base interactions energy: -305.631 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.781 local terms energy: -116.833495 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -404.856443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.856443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.186871 (E_RNA) where: Base-Base interactions energy: -267.384 where: short stacking energy: -107.866 Base-Backbone interact. energy: -0.106 local terms energy: -137.696703 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -25.213 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: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -382.600777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.600777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.302908 (E_RNA) where: Base-Base interactions energy: -266.182 where: short stacking energy: -107.866 Base-Backbone interact. energy: -0.808 local terms energy: -116.313775 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -368.353407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.353407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.899808 (E_RNA) where: Base-Base interactions energy: -241.340 where: short stacking energy: -101.404 Base-Backbone interact. energy: -0.555 local terms energy: -128.004742 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -566.740709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.740709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068791 (E_RNA) where: Base-Base interactions energy: -393.365 where: short stacking energy: -160.995 Base-Backbone interact. energy: -1.183 local terms energy: -177.520878 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -524.243233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.243233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.216007 (E_RNA) where: Base-Base interactions energy: -362.863 where: short stacking energy: -138.616 Base-Backbone interact. energy: -0.738 local terms energy: -166.615462 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 5.973 (S_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: 381 Temperature: 1.000000 Total energy: -516.060097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.060097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.446644 (E_RNA) where: Base-Base interactions energy: -348.736 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.359 local terms energy: -167.351768 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -493.435471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.435471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.474535 (E_RNA) where: Base-Base interactions energy: -331.425 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.023 local terms energy: -162.025926 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -34.636 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: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -479.598361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.598361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.158951 (E_RNA) where: Base-Base interactions energy: -327.871 where: short stacking energy: -128.934 Base-Backbone interact. energy: -0.917 local terms energy: -156.371216 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 5.561 (S_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: 381 Temperature: 1.150000 Total energy: -422.960409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.960409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.709293 (E_RNA) where: Base-Base interactions energy: -274.913 where: short stacking energy: -121.713 Base-Backbone interact. energy: 2.426 local terms energy: -151.222246 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -411.013054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.013054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.168841 (E_RNA) where: Base-Base interactions energy: -267.937 where: short stacking energy: -114.071 Base-Backbone interact. energy: -0.812 local terms energy: -142.419755 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -25.725 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: 381 Temperature: 1.250000 Total energy: -410.118351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.118351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.679239 (E_RNA) where: Base-Base interactions energy: -263.330 where: short stacking energy: -114.859 Base-Backbone interact. energy: -1.718 local terms energy: -145.631433 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -397.507868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.507868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.855484 (E_RNA) where: Base-Base interactions energy: -264.171 where: short stacking energy: -104.418 Base-Backbone interact. energy: 1.281 local terms energy: -134.965647 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -19.311 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: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -375.437318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.437318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.463626 (E_RNA) where: Base-Base interactions energy: -254.182 where: short stacking energy: -116.054 Base-Backbone interact. energy: -0.407 local terms energy: -121.874520 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -569.319920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.319920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.427943 (E_RNA) where: Base-Base interactions energy: -396.490 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.866 local terms energy: -178.072316 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -532.776301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.776301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.306335 (E_RNA) where: Base-Base interactions energy: -364.765 where: short stacking energy: -144.606 Base-Backbone interact. energy: -1.871 local terms energy: -171.670962 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -491.469069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.469069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.733805 (E_RNA) where: Base-Base interactions energy: -322.635 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.405 local terms energy: -168.693283 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -38.259 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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -505.282237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.282237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.705437 (E_RNA) where: Base-Base interactions energy: -339.953 where: short stacking energy: -150.942 Base-Backbone interact. energy: -1.298 local terms energy: -164.454422 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -476.727198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.727198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.298718 (E_RNA) where: Base-Base interactions energy: -326.677 where: short stacking energy: -137.028 Base-Backbone interact. energy: -1.473 local terms energy: -155.149222 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -450.580861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.580861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.993422 (E_RNA) where: Base-Base interactions energy: -299.024 where: short stacking energy: -132.154 Base-Backbone interact. energy: -0.424 local terms energy: -151.546258 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -35.200 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: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -418.775999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.775999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.262640 (E_RNA) where: Base-Base interactions energy: -278.464 where: short stacking energy: -126.682 Base-Backbone interact. energy: -0.870 local terms energy: -139.928901 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -401.063711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.063711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.453180 (E_RNA) where: Base-Base interactions energy: -265.406 where: short stacking energy: -104.599 Base-Backbone interact. energy: -1.097 local terms energy: -134.949753 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -384.366549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.366549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.805295 (E_RNA) where: Base-Base interactions energy: -259.513 where: short stacking energy: -105.200 Base-Backbone interact. energy: -0.497 local terms energy: -124.795145 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -367.158055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.158055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.456352 (E_RNA) where: Base-Base interactions energy: -245.588 where: short stacking energy: -108.269 Base-Backbone interact. energy: -0.366 local terms energy: -125.503163 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -570.773116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.773116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.484398 (E_RNA) where: Base-Base interactions energy: -401.964 where: short stacking energy: -159.070 Base-Backbone interact. energy: 0.214 local terms energy: -175.734666 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -513.042900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.042900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.585187 (E_RNA) where: Base-Base interactions energy: -347.895 where: short stacking energy: -131.369 Base-Backbone interact. energy: -0.688 local terms energy: -165.002208 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -507.330109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.330109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.613954 (E_RNA) where: Base-Base interactions energy: -340.271 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.008 local terms energy: -172.335430 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 5.284 (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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -472.915604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.915604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.359498 (E_RNA) where: Base-Base interactions energy: -323.962 where: short stacking energy: -129.504 Base-Backbone interact. energy: -0.065 local terms energy: -149.332201 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -467.364717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.364717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.177805 (E_RNA) where: Base-Base interactions energy: -323.138 where: short stacking energy: -136.878 Base-Backbone interact. energy: -1.064 local terms energy: -148.975902 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 5.813 (S_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: 383 Temperature: 1.150000 Total energy: -437.661462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.661462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.660772 (E_RNA) where: Base-Base interactions energy: -282.530 where: short stacking energy: -111.706 Base-Backbone interact. energy: -0.262 local terms energy: -155.868329 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -414.579102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.579102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.337026 (E_RNA) where: Base-Base interactions energy: -280.651 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.232 local terms energy: -134.454639 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -27.762 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: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -393.158110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.158110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.282440 (E_RNA) where: Base-Base interactions energy: -267.282 where: short stacking energy: -109.362 Base-Backbone interact. energy: 1.912 local terms energy: -127.912244 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -21.574 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: 383 Temperature: 1.300000 Total energy: -374.594857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.594857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.912368 (E_RNA) where: Base-Base interactions energy: -258.322 where: short stacking energy: -98.378 Base-Backbone interact. energy: 1.261 local terms energy: -117.851002 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -362.767481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.767481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.978664 (E_RNA) where: Base-Base interactions energy: -252.610 where: short stacking energy: -101.294 Base-Backbone interact. energy: -0.732 local terms energy: -109.636914 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -572.688599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.688599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597094 (E_RNA) where: Base-Base interactions energy: -393.650 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.677 local terms energy: -184.269995 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 5.908 (S_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: 384 Temperature: 0.950000 Total energy: -526.176761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.176761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.504110 (E_RNA) where: Base-Base interactions energy: -352.976 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.130 local terms energy: -173.398158 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -46.181 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: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -506.950097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.950097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.102012 (E_RNA) where: Base-Base interactions energy: -344.717 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.237 local terms energy: -168.147864 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 6.152 (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: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -465.775013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.775013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.916100 (E_RNA) where: Base-Base interactions energy: -307.838 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.831 local terms energy: -157.247554 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -31.520 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: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -472.491382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.491382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.203934 (E_RNA) where: Base-Base interactions energy: -322.051 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.389 local terms energy: -154.764404 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 4.713 (S_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: 384 Temperature: 1.150000 Total energy: -448.560977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.560977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.832604 (E_RNA) where: Base-Base interactions energy: -292.032 where: short stacking energy: -129.060 Base-Backbone interact. energy: 0.296 local terms energy: -157.096374 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -434.175617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.175617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.451118 (E_RNA) where: Base-Base interactions energy: -298.413 where: short stacking energy: -113.444 Base-Backbone interact. energy: 1.823 local terms energy: -137.861507 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -26.157 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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -383.914004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.914004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.426507 (E_RNA) where: Base-Base interactions energy: -264.293 where: short stacking energy: -115.321 Base-Backbone interact. energy: 0.074 local terms energy: -120.207570 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -17.330 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: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -352.054655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.054655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.062650 (E_RNA) where: Base-Base interactions energy: -228.685 where: short stacking energy: -98.181 Base-Backbone interact. energy: -0.619 local terms energy: -124.759238 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 2.008 (S_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: 384 Temperature: 1.350000 Total energy: -370.378538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.378538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.024856 (E_RNA) where: Base-Base interactions energy: -251.463 where: short stacking energy: -107.008 Base-Backbone interact. energy: 0.655 local terms energy: -120.216648 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -568.858934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.268335 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -169.171 Base-Backbone interact. energy: -1.447 local terms energy: -175.172589 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -518.566868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.566868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.671125 (E_RNA) where: Base-Base interactions energy: -348.790 where: short stacking energy: -152.641 Base-Backbone interact. energy: -1.137 local terms energy: -168.744832 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -36.548 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -507.211185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.211185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.419748 (E_RNA) where: Base-Base interactions energy: -346.018 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.933 local terms energy: -166.468738 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -481.459637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.459637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.753004 (E_RNA) where: Base-Base interactions energy: -335.480 where: short stacking energy: -131.837 Base-Backbone interact. energy: -0.134 local terms energy: -146.139014 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -30.435 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: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -450.100989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.100989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.061004 (E_RNA) where: Base-Base interactions energy: -307.237 where: short stacking energy: -129.193 Base-Backbone interact. energy: -0.312 local terms energy: -147.511542 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 4.960 (S_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: 385 Temperature: 1.150000 Total energy: -429.450029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.450029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.618903 (E_RNA) where: Base-Base interactions energy: -291.994 where: short stacking energy: -116.160 Base-Backbone interact. energy: 0.307 local terms energy: -137.932026 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -28.947 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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -425.222593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.222593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.536212 (E_RNA) where: Base-Base interactions energy: -292.466 where: short stacking energy: -124.245 Base-Backbone interact. energy: -0.409 local terms energy: -132.661181 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -29.332 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: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -383.371483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.371483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.483238 (E_RNA) where: Base-Base interactions energy: -247.833 where: short stacking energy: -101.213 Base-Backbone interact. energy: -0.690 local terms energy: -134.960655 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -24.302 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: 385 Temperature: 1.300000 Total energy: -385.245811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.245811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.559207 (E_RNA) where: Base-Base interactions energy: -259.131 where: short stacking energy: -110.936 Base-Backbone interact. energy: 0.095 local terms energy: -126.522339 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -20.634 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: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -366.915983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.915983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.272235 (E_RNA) where: Base-Base interactions energy: -239.807 where: short stacking energy: -90.582 Base-Backbone interact. energy: -0.582 local terms energy: -126.882588 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -22.558 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: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -566.196121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.196121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.668877 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.803 local terms energy: -168.140403 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 5.473 (S_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: 386 Temperature: 0.950000 Total energy: -509.261615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.261615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.593539 (E_RNA) where: Base-Base interactions energy: -333.045 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.784 local terms energy: -175.764774 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -497.547545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.547545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.411169 (E_RNA) where: Base-Base interactions energy: -342.301 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.933 local terms energy: -159.177056 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 4.864 (S_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: -490.481709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.481709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.793431 (E_RNA) where: Base-Base interactions energy: -325.373 where: short stacking energy: -140.123 Base-Backbone interact. energy: 0.685 local terms energy: -166.105296 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -38.857 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: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -446.884803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.884803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.420984 (E_RNA) where: Base-Base interactions energy: -303.757 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.409 local terms energy: -143.254642 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -455.388925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.388925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.707546 (E_RNA) where: Base-Base interactions energy: -307.276 where: short stacking energy: -135.636 Base-Backbone interact. energy: -1.927 local terms energy: -152.504355 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 6.319 (S_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: 386 Temperature: 1.200000 Total energy: -402.130551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.130551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.631878 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -110.460 Base-Backbone interact. energy: -0.248 local terms energy: -139.192871 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -407.720906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.720906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.622928 (E_RNA) where: Base-Base interactions energy: -276.340 where: short stacking energy: -121.578 Base-Backbone interact. energy: -0.104 local terms energy: -132.178467 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -405.027986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.027986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.482445 (E_RNA) where: Base-Base interactions energy: -269.409 where: short stacking energy: -118.314 Base-Backbone interact. energy: 1.496 local terms energy: -137.570183 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -28.113 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: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -370.876473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.876473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.368797 (E_RNA) where: Base-Base interactions energy: -248.928 where: short stacking energy: -106.303 Base-Backbone interact. energy: -0.309 local terms energy: -122.131811 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -562.882671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.882671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.052963 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.917 local terms energy: -180.426510 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 5.170 (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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -514.364026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.364026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.477101 (E_RNA) where: Base-Base interactions energy: -352.943 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.469 local terms energy: -161.064728 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -36.757 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: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -512.281160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.281160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.771300 (E_RNA) where: Base-Base interactions energy: -359.075 where: short stacking energy: -154.522 Base-Backbone interact. energy: -1.166 local terms energy: -158.529885 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -499.673700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.673700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.828629 (E_RNA) where: Base-Base interactions energy: -338.283 where: short stacking energy: -123.893 Base-Backbone interact. energy: -0.773 local terms energy: -160.771960 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -33.523 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -439.933613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.933613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.501304 (E_RNA) where: Base-Base interactions energy: -284.589 where: short stacking energy: -116.768 Base-Backbone interact. energy: -0.338 local terms energy: -155.574970 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -426.189815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.189815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.710512 (E_RNA) where: Base-Base interactions energy: -270.532 where: short stacking energy: -125.111 Base-Backbone interact. energy: -0.521 local terms energy: -155.657098 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -460.012428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.012428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.291610 (E_RNA) where: Base-Base interactions energy: -319.451 where: short stacking energy: -131.586 Base-Backbone interact. energy: -0.356 local terms energy: -146.484996 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 6.279 (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: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -408.676760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.676760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.940844 (E_RNA) where: Base-Base interactions energy: -276.075 where: short stacking energy: -106.342 Base-Backbone interact. energy: -1.365 local terms energy: -131.500143 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -23.789 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -389.629384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.629384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.711030 (E_RNA) where: Base-Base interactions energy: -259.851 where: short stacking energy: -100.918 Base-Backbone interact. energy: -1.501 local terms energy: -128.359192 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -21.532 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: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -384.054447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.054447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.427975 (E_RNA) where: Base-Base interactions energy: -267.431 where: short stacking energy: -123.726 Base-Backbone interact. energy: 2.356 local terms energy: -119.352755 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -576.297089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.297089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.199631 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -161.639 Base-Backbone interact. energy: -1.775 local terms energy: -181.681224 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 6.903 (S_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: 388 Temperature: 0.950000 Total energy: -527.788263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.788263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.318532 (E_RNA) where: Base-Base interactions energy: -357.435 where: short stacking energy: -132.056 Base-Backbone interact. energy: -1.090 local terms energy: -169.793422 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -514.527183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.527183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.927032 (E_RNA) where: Base-Base interactions energy: -352.420 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.462 local terms energy: -167.045771 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -483.701572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.701572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.012012 (E_RNA) where: Base-Base interactions energy: -323.892 where: short stacking energy: -131.763 Base-Backbone interact. energy: -0.816 local terms energy: -159.303781 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -32.446 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: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -445.570592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.570592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.587185 (E_RNA) where: Base-Base interactions energy: -291.474 where: short stacking energy: -124.949 Base-Backbone interact. energy: -0.414 local terms energy: -154.699465 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -432.703487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.703487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.224444 (E_RNA) where: Base-Base interactions energy: -300.311 where: short stacking energy: -124.357 Base-Backbone interact. energy: -2.053 local terms energy: -130.860073 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -415.907700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.907700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.366332 (E_RNA) where: Base-Base interactions energy: -277.605 where: short stacking energy: -114.782 Base-Backbone interact. energy: -1.310 local terms energy: -145.451263 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 8.459 (S_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: 388 Temperature: 1.250000 Total energy: -422.601007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.601007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.768595 (E_RNA) where: Base-Base interactions energy: -279.453 where: short stacking energy: -124.597 Base-Backbone interact. energy: -0.134 local terms energy: -143.181143 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -32.001 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: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -388.152704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.152704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.570873 (E_RNA) where: Base-Base interactions energy: -258.058 where: short stacking energy: -103.790 Base-Backbone interact. energy: 1.381 local terms energy: -131.894325 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -377.427198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.427198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.960658 (E_RNA) where: Base-Base interactions energy: -245.316 where: short stacking energy: -97.514 Base-Backbone interact. energy: -0.527 local terms energy: -132.117872 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -561.856353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.333578 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.928 local terms energy: -164.372886 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 6.477 (S_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: 389 Temperature: 0.950000 Total energy: -534.935942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.935942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.772678 (E_RNA) where: Base-Base interactions energy: -363.438 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.098 local terms energy: -177.236472 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -512.021337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.021337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.137601 (E_RNA) where: Base-Base interactions energy: -346.338 where: short stacking energy: -150.282 Base-Backbone interact. energy: -1.073 local terms energy: -164.726527 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -41.320 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -484.479197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.479197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.946610 (E_RNA) where: Base-Base interactions energy: -340.755 where: short stacking energy: -141.930 Base-Backbone interact. energy: -0.437 local terms energy: -143.754329 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -33.192 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: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -477.170205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.170205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.122081 (E_RNA) where: Base-Base interactions energy: -322.625 where: short stacking energy: -129.497 Base-Backbone interact. energy: 0.334 local terms energy: -155.830961 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.952 (S_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: 389 Temperature: 1.150000 Total energy: -420.077262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.077262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.370582 (E_RNA) where: Base-Base interactions energy: -290.114 where: short stacking energy: -131.172 Base-Backbone interact. energy: -0.256 local terms energy: -129.999946 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -32.172 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -430.193527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.193527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.208472 (E_RNA) where: Base-Base interactions energy: -280.270 where: short stacking energy: -129.324 Base-Backbone interact. energy: -0.639 local terms energy: -154.299376 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 5.015 (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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -396.259653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.259653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.597645 (E_RNA) where: Base-Base interactions energy: -255.835 where: short stacking energy: -114.851 Base-Backbone interact. energy: -1.598 local terms energy: -139.164630 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.338 (S_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: 389 Temperature: 1.300000 Total energy: -379.842165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.842165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.399400 (E_RNA) where: Base-Base interactions energy: -252.603 where: short stacking energy: -100.735 Base-Backbone interact. energy: 0.165 local terms energy: -127.961470 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -379.899839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.899839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.252553 (E_RNA) where: Base-Base interactions energy: -262.187 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.703 local terms energy: -117.362217 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -15.898 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: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -568.603183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.526825 (E_RNA) where: Base-Base interactions energy: -387.685 where: short stacking energy: -158.141 Base-Backbone interact. energy: -2.160 local terms energy: -184.681587 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 5.924 (S_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: 390 Temperature: 0.950000 Total energy: -529.560295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.560295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.567019 (E_RNA) where: Base-Base interactions energy: -359.757 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.836 local terms energy: -173.974124 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 5.007 (S_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: 390 Temperature: 1.000000 Total energy: -501.911153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.911153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.384596 (E_RNA) where: Base-Base interactions energy: -342.948 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.503 local terms energy: -158.934017 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -479.575793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.575793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.671733 (E_RNA) where: Base-Base interactions energy: -324.491 where: short stacking energy: -133.885 Base-Backbone interact. energy: -0.940 local terms energy: -154.240908 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -26.174 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -471.185719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.185719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.873037 (E_RNA) where: Base-Base interactions energy: -319.967 where: short stacking energy: -132.511 Base-Backbone interact. energy: -0.433 local terms energy: -151.473904 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -445.302938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.302938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.578537 (E_RNA) where: Base-Base interactions energy: -300.137 where: short stacking energy: -120.703 Base-Backbone interact. energy: 0.049 local terms energy: -145.490127 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -413.575085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.575085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.741513 (E_RNA) where: Base-Base interactions energy: -270.428 where: short stacking energy: -112.608 Base-Backbone interact. energy: 0.435 local terms energy: -143.748994 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -22.740 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: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -392.090136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.090136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.661569 (E_RNA) where: Base-Base interactions energy: -271.559 where: short stacking energy: -123.715 Base-Backbone interact. energy: 0.846 local terms energy: -129.948583 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 8.571 (S_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: 390 Temperature: 1.300000 Total energy: -373.248277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.248277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.853607 (E_RNA) where: Base-Base interactions energy: -232.242 where: short stacking energy: -89.696 Base-Backbone interact. energy: -0.358 local terms energy: -141.253785 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -364.167596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.167596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.554472 (E_RNA) where: Base-Base interactions energy: -228.027 where: short stacking energy: -97.808 Base-Backbone interact. energy: -0.529 local terms energy: -135.997830 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -543.320566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.320566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.785023 (E_RNA) where: Base-Base interactions energy: -378.031 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.878 local terms energy: -171.876801 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 7.464 (S_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: 391 Temperature: 0.950000 Total energy: -526.858833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.858833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.628356 (E_RNA) where: Base-Base interactions energy: -380.048 where: short stacking energy: -150.447 Base-Backbone interact. energy: -1.030 local terms energy: -152.550544 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 6.770 (S_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: 391 Temperature: 1.000000 Total energy: -515.549313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.549313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.766745 (E_RNA) where: Base-Base interactions energy: -359.430 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.414 local terms energy: -155.922569 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -37.652 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: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -493.661020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.661020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.911850 (E_RNA) where: Base-Base interactions energy: -329.600 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.373 local terms energy: -163.938689 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -32.743 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -484.880883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.880883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.243729 (E_RNA) where: Base-Base interactions energy: -331.165 where: short stacking energy: -142.110 Base-Backbone interact. energy: 3.249 local terms energy: -157.327584 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -36.478 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -431.019653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.019653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.241591 (E_RNA) where: Base-Base interactions energy: -279.733 where: short stacking energy: -115.820 Base-Backbone interact. energy: -1.441 local terms energy: -150.067634 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -31.182 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -429.151139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.151139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.435710 (E_RNA) where: Base-Base interactions energy: -278.490 where: short stacking energy: -130.017 Base-Backbone interact. energy: -1.579 local terms energy: -149.367380 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -27.969 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: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -412.148188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.148188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.177803 (E_RNA) where: Base-Base interactions energy: -282.790 where: short stacking energy: -127.695 Base-Backbone interact. energy: -1.344 local terms energy: -133.044035 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 5.030 (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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -400.606178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.606178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.997283 (E_RNA) where: Base-Base interactions energy: -268.119 where: short stacking energy: -118.604 Base-Backbone interact. energy: -0.762 local terms energy: -132.116514 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -369.039985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.039985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.201182 (E_RNA) where: Base-Base interactions energy: -249.528 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.018 local terms energy: -119.655158 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -20.139 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: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -545.273395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.273395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950385 (E_RNA) where: Base-Base interactions energy: -373.732 where: short stacking energy: -163.799 Base-Backbone interact. energy: -1.078 local terms energy: -177.139775 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -41.340 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: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -513.645449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.645449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.709024 (E_RNA) where: Base-Base interactions energy: -365.678 where: short stacking energy: -146.964 Base-Backbone interact. energy: -0.575 local terms energy: -152.455460 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 5.064 (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: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -507.985054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.985054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.382665 (E_RNA) where: Base-Base interactions energy: -356.416 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.883 local terms energy: -151.083492 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -39.215 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: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -486.319333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.319333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.585183 (E_RNA) where: Base-Base interactions energy: -323.105 where: short stacking energy: -147.410 Base-Backbone interact. energy: -0.471 local terms energy: -164.009307 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -36.140 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -488.109027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.109027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.650591 (E_RNA) where: Base-Base interactions energy: -330.932 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.514 local terms energy: -157.204560 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -448.225332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.225332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.514789 (E_RNA) where: Base-Base interactions energy: -301.733 where: short stacking energy: -130.067 Base-Backbone interact. energy: -0.311 local terms energy: -146.470307 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -414.301848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.301848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.582674 (E_RNA) where: Base-Base interactions energy: -268.863 where: short stacking energy: -101.139 Base-Backbone interact. energy: 3.335 local terms energy: -149.054341 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -26.898 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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -417.823813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.823813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.679970 (E_RNA) where: Base-Base interactions energy: -272.053 where: short stacking energy: -125.820 Base-Backbone interact. energy: 1.897 local terms energy: -153.524116 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 5.856 (S_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: 392 Temperature: 1.300000 Total energy: -395.927402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.927402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.698665 (E_RNA) where: Base-Base interactions energy: -256.684 where: short stacking energy: -104.237 Base-Backbone interact. energy: -1.730 local terms energy: -142.285067 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 4.771 (S_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: 392 Temperature: 1.350000 Total energy: -366.142042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.142042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.458281 (E_RNA) where: Base-Base interactions energy: -239.581 where: short stacking energy: -93.266 Base-Backbone interact. energy: -1.075 local terms energy: -125.802674 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -18.372 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: 393 Temperature: 0.900000 Total energy: -553.485956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.485956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.032230 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.102 local terms energy: -171.016030 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 5.546 (S_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: 393 Temperature: 0.950000 Total energy: -515.514900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.514900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.807570 (E_RNA) where: Base-Base interactions energy: -356.297 where: short stacking energy: -149.309 Base-Backbone interact. energy: -1.559 local terms energy: -157.951876 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -530.938020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.938020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.148271 (E_RNA) where: Base-Base interactions energy: -362.096 where: short stacking energy: -157.855 Base-Backbone interact. energy: 0.282 local terms energy: -175.334362 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -476.847199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.847199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.005907 (E_RNA) where: Base-Base interactions energy: -327.397 where: short stacking energy: -143.365 Base-Backbone interact. energy: -0.309 local terms energy: -149.300079 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -37.108 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: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -474.450584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.450584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.838031 (E_RNA) where: Base-Base interactions energy: -316.249 where: short stacking energy: -133.114 Base-Backbone interact. energy: -1.938 local terms energy: -156.650757 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -433.275139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.275139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.769709 (E_RNA) where: Base-Base interactions energy: -282.349 where: short stacking energy: -134.341 Base-Backbone interact. energy: 0.484 local terms energy: -152.904574 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -417.783044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.783044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.304065 (E_RNA) where: Base-Base interactions energy: -282.137 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.338 local terms energy: -135.829366 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -422.188551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.188551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.556432 (E_RNA) where: Base-Base interactions energy: -280.057 where: short stacking energy: -110.664 Base-Backbone interact. energy: -1.070 local terms energy: -147.429431 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 6.368 (S_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: 393 Temperature: 1.300000 Total energy: -393.738500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.738500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.551575 (E_RNA) where: Base-Base interactions energy: -260.000 where: short stacking energy: -117.432 Base-Backbone interact. energy: -0.369 local terms energy: -140.183324 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 6.813 (S_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: 393 Temperature: 1.350000 Total energy: -377.255785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.255785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.047274 (E_RNA) where: Base-Base interactions energy: -253.412 where: short stacking energy: -107.883 Base-Backbone interact. energy: -0.632 local terms energy: -124.003478 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -561.554541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.554541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.135953 (E_RNA) where: Base-Base interactions energy: -396.949 where: short stacking energy: -152.849 Base-Backbone interact. energy: 0.868 local terms energy: -172.055231 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 6.581 (S_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: 394 Temperature: 0.950000 Total energy: -524.645873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.645873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.757257 (E_RNA) where: Base-Base interactions energy: -360.506 where: short stacking energy: -152.241 Base-Backbone interact. energy: 0.587 local terms energy: -164.838601 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -40.003 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -515.813603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.813603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913550 (E_RNA) where: Base-Base interactions energy: -359.376 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.369 local terms energy: -161.168785 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 5.100 (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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -500.695633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.695633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.841772 (E_RNA) where: Base-Base interactions energy: -332.100 where: short stacking energy: -141.977 Base-Backbone interact. energy: -1.667 local terms energy: -167.074431 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -43.266 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: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -484.087675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.087675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.823622 (E_RNA) where: Base-Base interactions energy: -324.734 where: short stacking energy: -136.084 Base-Backbone interact. energy: -0.042 local terms energy: -160.047414 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -433.033264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.033264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.505825 (E_RNA) where: Base-Base interactions energy: -284.094 where: short stacking energy: -126.347 Base-Backbone interact. energy: 1.194 local terms energy: -150.606137 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -32.975 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: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -420.565866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.565866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.299303 (E_RNA) where: Base-Base interactions energy: -292.391 where: short stacking energy: -130.479 Base-Backbone interact. energy: -0.569 local terms energy: -133.339092 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -409.527786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.527786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.263295 (E_RNA) where: Base-Base interactions energy: -264.964 where: short stacking energy: -109.121 Base-Backbone interact. energy: -0.825 local terms energy: -144.474427 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -394.572822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.572822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.207053 (E_RNA) where: Base-Base interactions energy: -260.089 where: short stacking energy: -117.581 Base-Backbone interact. energy: 0.456 local terms energy: -135.574514 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -33.662 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: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -375.817755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.817755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.575247 (E_RNA) where: Base-Base interactions energy: -264.644 where: short stacking energy: -109.181 Base-Backbone interact. energy: -1.080 local terms energy: -110.851012 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -563.482218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.482218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.515267 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.352 local terms energy: -170.080766 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 6.033 (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: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -519.711113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.711113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.928681 (E_RNA) where: Base-Base interactions energy: -340.799 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.213 local terms energy: -178.916813 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -42.418 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: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -507.936763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.936763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.202788 (E_RNA) where: Base-Base interactions energy: -352.660 where: short stacking energy: -148.042 Base-Backbone interact. energy: 0.979 local terms energy: -162.522173 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -485.407280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.407280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.293140 (E_RNA) where: Base-Base interactions energy: -326.216 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.398 local terms energy: -159.679291 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -472.599925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.599925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.658146 (E_RNA) where: Base-Base interactions energy: -331.211 where: short stacking energy: -129.749 Base-Backbone interact. energy: -0.790 local terms energy: -140.657599 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -32.690 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -490.913590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.913590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.286937 (E_RNA) where: Base-Base interactions energy: -323.657 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.651 local terms energy: -171.978907 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 5.373 (S_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: 395 Temperature: 1.200000 Total energy: -417.225997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.225997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.583217 (E_RNA) where: Base-Base interactions energy: -269.049 where: short stacking energy: -112.261 Base-Backbone interact. energy: 0.138 local terms energy: -148.672090 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -412.415453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.415453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.593694 (E_RNA) where: Base-Base interactions energy: -269.845 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.035 local terms energy: -142.713577 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -35.213 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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -401.293797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.293797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.509134 (E_RNA) where: Base-Base interactions energy: -256.096 where: short stacking energy: -114.560 Base-Backbone interact. energy: -0.088 local terms energy: -146.325996 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -373.293222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.293222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.483601 (E_RNA) where: Base-Base interactions energy: -252.644 where: short stacking energy: -96.138 Base-Backbone interact. energy: -1.386 local terms energy: -119.454095 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -21.362 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: 396 Temperature: 0.900000 Total energy: -554.049549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.437843 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -154.946 Base-Backbone interact. energy: -1.472 local terms energy: -166.118417 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -511.232069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.232069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.561831 (E_RNA) where: Base-Base interactions energy: -341.232 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.786 local terms energy: -169.543497 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -509.920191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.920191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.845147 (E_RNA) where: Base-Base interactions energy: -344.905 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.290 local terms energy: -170.649944 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 5.925 (S_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: 396 Temperature: 1.050000 Total energy: -490.060702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.060702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.503451 (E_RNA) where: Base-Base interactions energy: -332.164 where: short stacking energy: -139.025 Base-Backbone interact. energy: -0.798 local terms energy: -158.541829 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -466.609204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.609204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.127155 (E_RNA) where: Base-Base interactions energy: -315.157 where: short stacking energy: -126.510 Base-Backbone interact. energy: -0.343 local terms energy: -151.627954 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -461.826433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.826433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.287317 (E_RNA) where: Base-Base interactions energy: -308.059 where: short stacking energy: -131.612 Base-Backbone interact. energy: -1.128 local terms energy: -158.100352 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 5.461 (S_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: 396 Temperature: 1.200000 Total energy: -433.418493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.418493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.746174 (E_RNA) where: Base-Base interactions energy: -290.677 where: short stacking energy: -119.476 Base-Backbone interact. energy: -1.118 local terms energy: -141.950921 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -35.708 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: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -416.028483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.028483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.403847 (E_RNA) where: Base-Base interactions energy: -279.113 where: short stacking energy: -119.383 Base-Backbone interact. energy: 1.238 local terms energy: -138.528885 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -380.207135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.207135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.781908 (E_RNA) where: Base-Base interactions energy: -235.913 where: short stacking energy: -103.915 Base-Backbone interact. energy: -0.223 local terms energy: -144.646537 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -395.232264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.232264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.063529 (E_RNA) where: Base-Base interactions energy: -255.241 where: short stacking energy: -106.440 Base-Backbone interact. energy: -0.581 local terms energy: -140.241992 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -558.905269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.905269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410688 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -162.907 Base-Backbone interact. energy: -1.095 local terms energy: -181.378965 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 4.505 (S_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: 397 Temperature: 0.950000 Total energy: -531.029374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.029374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.260504 (E_RNA) where: Base-Base interactions energy: -367.210 where: short stacking energy: -165.156 Base-Backbone interact. energy: 2.167 local terms energy: -171.217533 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -499.413690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.413690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.835302 (E_RNA) where: Base-Base interactions energy: -335.665 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.634 local terms energy: -163.536879 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -502.295897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.295897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.755327 (E_RNA) where: Base-Base interactions energy: -345.901 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.347 local terms energy: -156.508093 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -473.108975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.108975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.456520 (E_RNA) where: Base-Base interactions energy: -321.811 where: short stacking energy: -137.219 Base-Backbone interact. energy: -1.746 local terms energy: -149.899910 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -31.578 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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -428.613576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.613576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.603259 (E_RNA) where: Base-Base interactions energy: -284.277 where: short stacking energy: -126.657 Base-Backbone interact. energy: -0.524 local terms energy: -147.801950 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 3.990 (S_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: 397 Temperature: 1.200000 Total energy: -412.844826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.844826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.973813 (E_RNA) where: Base-Base interactions energy: -274.167 where: short stacking energy: -120.007 Base-Backbone interact. energy: -1.158 local terms energy: -137.648988 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -31.333 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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -411.388208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.388208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.800815 (E_RNA) where: Base-Base interactions energy: -265.228 where: short stacking energy: -117.884 Base-Backbone interact. energy: 1.341 local terms energy: -147.912871 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -35.401 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -401.032438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.032438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.142001 (E_RNA) where: Base-Base interactions energy: -256.870 where: short stacking energy: -110.225 Base-Backbone interact. energy: -0.627 local terms energy: -143.645148 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -25.428 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: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -380.872303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.872303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.403894 (E_RNA) where: Base-Base interactions energy: -243.424 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.822 local terms energy: -137.157481 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -542.057869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.057869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235808 (E_RNA) where: Base-Base interactions energy: -362.815 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.768 local terms energy: -183.653359 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 5.178 (S_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: 398 Temperature: 0.950000 Total energy: -509.529767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.529767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.689478 (E_RNA) where: Base-Base interactions energy: -348.937 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.479 local terms energy: -166.273328 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 6.160 (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: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -507.498593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.498593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.172233 (E_RNA) where: Base-Base interactions energy: -343.472 where: short stacking energy: -149.020 Base-Backbone interact. energy: 1.788 local terms energy: -166.488927 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -476.140440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.140440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.285066 (E_RNA) where: Base-Base interactions energy: -325.311 where: short stacking energy: -129.623 Base-Backbone interact. energy: 0.564 local terms energy: -151.538307 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -30.717 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: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -444.910789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.910789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.526862 (E_RNA) where: Base-Base interactions energy: -297.360 where: short stacking energy: -129.294 Base-Backbone interact. energy: -0.568 local terms energy: -153.598618 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -460.165669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.165669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.505309 (E_RNA) where: Base-Base interactions energy: -313.880 where: short stacking energy: -132.890 Base-Backbone interact. energy: -0.088 local terms energy: -146.537376 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -421.261473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.261473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.618732 (E_RNA) where: Base-Base interactions energy: -287.369 where: short stacking energy: -128.055 Base-Backbone interact. energy: -0.157 local terms energy: -134.092792 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -407.231606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.231606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.433228 (E_RNA) where: Base-Base interactions energy: -267.192 where: short stacking energy: -119.767 Base-Backbone interact. energy: -0.231 local terms energy: -141.010396 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 1.202 (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: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -425.407110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.407110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.564814 (E_RNA) where: Base-Base interactions energy: -265.823 where: short stacking energy: -127.592 Base-Backbone interact. energy: -0.046 local terms energy: -161.695392 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -365.039606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.039606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.206502 (E_RNA) where: Base-Base interactions energy: -232.674 where: short stacking energy: -99.680 Base-Backbone interact. energy: 1.251 local terms energy: -135.783466 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -538.192251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.192251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.494125 (E_RNA) where: Base-Base interactions energy: -365.037 where: short stacking energy: -160.200 Base-Backbone interact. energy: 0.190 local terms energy: -179.646581 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -528.498401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.498401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.165217 (E_RNA) where: Base-Base interactions energy: -369.773 where: short stacking energy: -148.336 Base-Backbone interact. energy: 0.968 local terms energy: -166.359790 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 6.667 (S_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: 399 Temperature: 1.000000 Total energy: -497.725515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.725515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.069934 (E_RNA) where: Base-Base interactions energy: -337.510 where: short stacking energy: -149.192 Base-Backbone interact. energy: -1.314 local terms energy: -159.245203 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -459.889014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.889014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.585596 (E_RNA) where: Base-Base interactions energy: -308.385 where: short stacking energy: -149.111 Base-Backbone interact. energy: -0.018 local terms energy: -158.182345 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -471.691053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.691053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.958539 (E_RNA) where: Base-Base interactions energy: -320.934 where: short stacking energy: -131.155 Base-Backbone interact. energy: 1.984 local terms energy: -153.009069 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -30.083 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -423.376026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.376026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.848601 (E_RNA) where: Base-Base interactions energy: -279.604 where: short stacking energy: -116.153 Base-Backbone interact. energy: -0.372 local terms energy: -143.872569 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -27.227 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -450.414306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.414306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.679333 (E_RNA) where: Base-Base interactions energy: -309.606 where: short stacking energy: -117.107 Base-Backbone interact. energy: -0.497 local terms energy: -140.576013 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -23.795 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: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -406.074097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.074097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.219321 (E_RNA) where: Base-Base interactions energy: -250.980 where: short stacking energy: -106.268 Base-Backbone interact. energy: -0.365 local terms energy: -154.874343 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -387.518346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.518346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.153604 (E_RNA) where: Base-Base interactions energy: -257.028 where: short stacking energy: -101.940 Base-Backbone interact. energy: 4.161 local terms energy: -135.286205 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -388.935442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.935442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.632531 (E_RNA) where: Base-Base interactions energy: -252.354 where: short stacking energy: -104.244 Base-Backbone interact. energy: -0.635 local terms energy: -137.643495 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 1.697 (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: 400 Temperature: 0.900000 Total energy: -548.803341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.803341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.186230 (E_RNA) where: Base-Base interactions energy: -359.432 where: short stacking energy: -163.088 Base-Backbone interact. energy: 1.843 local terms energy: -196.597170 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 5.383 (S_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: 400 Temperature: 0.950000 Total energy: -521.152572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.152572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.767452 (E_RNA) where: Base-Base interactions energy: -359.016 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.772 local terms energy: -167.979280 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 6.615 (S_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: 400 Temperature: 1.000000 Total energy: -498.911132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.911132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.156253 (E_RNA) where: Base-Base interactions energy: -325.645 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.923 local terms energy: -172.588592 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -42.325 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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -482.716547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.716547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.194208 (E_RNA) where: Base-Base interactions energy: -326.504 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.445 local terms energy: -162.244973 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 6.478 (S_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: 400 Temperature: 1.100000 Total energy: -441.896478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.896478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.217332 (E_RNA) where: Base-Base interactions energy: -300.041 where: short stacking energy: -137.867 Base-Backbone interact. energy: -0.118 local terms energy: -142.058006 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -36.043 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: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -430.732691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.732691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.957733 (E_RNA) where: Base-Base interactions energy: -285.694 where: short stacking energy: -108.868 Base-Backbone interact. energy: 1.024 local terms energy: -146.287672 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -25.556 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: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -426.054729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.054729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.777608 (E_RNA) where: Base-Base interactions energy: -286.117 where: short stacking energy: -130.471 Base-Backbone interact. energy: -1.111 local terms energy: -139.549918 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -415.600799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.600799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.245318 (E_RNA) where: Base-Base interactions energy: -276.809 where: short stacking energy: -107.175 Base-Backbone interact. energy: -0.649 local terms energy: -138.786596 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -406.163487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.163487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.431695 (E_RNA) where: Base-Base interactions energy: -274.063 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.679 local terms energy: -131.689918 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -29.666 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: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -400.818459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.818459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.905507 (E_RNA) where: Base-Base interactions energy: -279.606 where: short stacking energy: -108.935 Base-Backbone interact. energy: -0.051 local terms energy: -121.249240 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -22.263 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: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -539.666869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.666869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.245472 (E_RNA) where: Base-Base interactions energy: -367.286 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.201 local terms energy: -177.758927 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -541.815657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.815657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343746 (E_RNA) where: Base-Base interactions energy: -359.866 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.448 local terms energy: -187.030642 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -491.296659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.296659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.329003 (E_RNA) where: Base-Base interactions energy: -326.869 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.639 local terms energy: -163.821160 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -34.194 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: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -462.626598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.626598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.926830 (E_RNA) where: Base-Base interactions energy: -308.924 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.556 local terms energy: -153.447258 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -33.279 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: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -455.163896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.163896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.922383 (E_RNA) where: Base-Base interactions energy: -305.291 where: short stacking energy: -138.534 Base-Backbone interact. energy: 0.112 local terms energy: -155.743015 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 5.758 (S_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: 401 Temperature: 1.150000 Total energy: -414.577128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.577128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.951177 (E_RNA) where: Base-Base interactions energy: -271.889 where: short stacking energy: -111.243 Base-Backbone interact. energy: 2.828 local terms energy: -145.890365 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -416.562670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.562670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.376986 (E_RNA) where: Base-Base interactions energy: -270.071 where: short stacking energy: -123.321 Base-Backbone interact. energy: 0.890 local terms energy: -148.196426 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -403.284806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.284806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.471919 (E_RNA) where: Base-Base interactions energy: -258.163 where: short stacking energy: -109.958 Base-Backbone interact. energy: 0.620 local terms energy: -145.929151 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -384.953339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.953339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.305281 (E_RNA) where: Base-Base interactions energy: -254.055 where: short stacking energy: -101.458 Base-Backbone interact. energy: -0.376 local terms energy: -130.873717 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -19.077 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: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -371.217593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.217593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.617581 (E_RNA) where: Base-Base interactions energy: -255.439 where: short stacking energy: -103.970 Base-Backbone interact. energy: -0.166 local terms energy: -116.013180 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -20.676 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: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -526.058049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.058049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.014764 (E_RNA) where: Base-Base interactions energy: -356.298 where: short stacking energy: -158.758 Base-Backbone interact. energy: 0.269 local terms energy: -175.986090 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 5.957 (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: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -517.614574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.614574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.057166 (E_RNA) where: Base-Base interactions energy: -350.426 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.014 local terms energy: -172.616953 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 5.443 (S_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: 402 Temperature: 1.000000 Total energy: -480.994523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.994523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.175516 (E_RNA) where: Base-Base interactions energy: -324.709 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.667 local terms energy: -155.798801 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -491.799676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.799676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.981400 (E_RNA) where: Base-Base interactions energy: -314.307 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.278 local terms energy: -177.396382 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.489 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: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -448.550935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.550935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.694301 (E_RNA) where: Base-Base interactions energy: -284.319 where: short stacking energy: -124.191 Base-Backbone interact. energy: -0.523 local terms energy: -163.851539 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -30.041 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: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -442.981855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.981855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.629963 (E_RNA) where: Base-Base interactions energy: -290.476 where: short stacking energy: -134.037 Base-Backbone interact. energy: -0.269 local terms energy: -157.884464 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 5.648 (S_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: 402 Temperature: 1.200000 Total energy: -421.995659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.995659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.461176 (E_RNA) where: Base-Base interactions energy: -275.174 where: short stacking energy: -124.769 Base-Backbone interact. energy: -0.528 local terms energy: -146.759282 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -33.422 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: 402 Temperature: 1.250000 Total energy: -416.261448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.261448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.677948 (E_RNA) where: Base-Base interactions energy: -278.930 where: short stacking energy: -121.833 Base-Backbone interact. energy: -0.295 local terms energy: -137.452934 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -389.209980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.209980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.567158 (E_RNA) where: Base-Base interactions energy: -249.869 where: short stacking energy: -103.272 Base-Backbone interact. energy: -0.303 local terms energy: -139.395778 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -19.413 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: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -383.143240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.143240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.053858 (E_RNA) where: Base-Base interactions energy: -256.837 where: short stacking energy: -104.677 Base-Backbone interact. energy: -0.556 local terms energy: -127.660335 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -536.724482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.724482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.228076 (E_RNA) where: Base-Base interactions energy: -354.930 where: short stacking energy: -151.982 Base-Backbone interact. energy: -1.030 local terms energy: -187.268469 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -524.380471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.380471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228332 (E_RNA) where: Base-Base interactions energy: -365.683 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.626 local terms energy: -163.920239 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 5.848 (S_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: 403 Temperature: 1.000000 Total energy: -483.269603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.269603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.753843 (E_RNA) where: Base-Base interactions energy: -314.410 where: short stacking energy: -135.870 Base-Backbone interact. energy: -0.932 local terms energy: -168.411847 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -32.355 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: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -451.091220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.091220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.712052 (E_RNA) where: Base-Base interactions energy: -287.490 where: short stacking energy: -128.692 Base-Backbone interact. energy: -0.023 local terms energy: -164.199714 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -31.408 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: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -432.940704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.940704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.132748 (E_RNA) where: Base-Base interactions energy: -285.190 where: short stacking energy: -118.504 Base-Backbone interact. energy: 0.325 local terms energy: -148.267909 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -29.456 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: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -466.645926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.645926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.827246 (E_RNA) where: Base-Base interactions energy: -316.423 where: short stacking energy: -128.131 Base-Backbone interact. energy: -1.074 local terms energy: -149.330355 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -34.534 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: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -419.026671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.026671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.313930 (E_RNA) where: Base-Base interactions energy: -273.514 where: short stacking energy: -122.355 Base-Backbone interact. energy: -1.503 local terms energy: -150.297140 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 6.287 (S_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: 403 Temperature: 1.250000 Total energy: -414.539798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.539798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.713111 (E_RNA) where: Base-Base interactions energy: -272.492 where: short stacking energy: -119.111 Base-Backbone interact. energy: -0.459 local terms energy: -141.762324 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -33.062 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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -396.331227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.331227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.676604 (E_RNA) where: Base-Base interactions energy: -269.363 where: short stacking energy: -112.442 Base-Backbone interact. energy: -0.101 local terms energy: -127.212797 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -26.761 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: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -356.298121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.298121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.223350 (E_RNA) where: Base-Base interactions energy: -222.439 where: short stacking energy: -87.960 Base-Backbone interact. energy: -0.788 local terms energy: -137.996773 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -538.717246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.717246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.791733 (E_RNA) where: Base-Base interactions energy: -366.509 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.150 local terms energy: -178.133086 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 6.074 (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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -523.622350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.622350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.939597 (E_RNA) where: Base-Base interactions energy: -363.167 where: short stacking energy: -150.050 Base-Backbone interact. energy: 0.976 local terms energy: -166.748590 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -484.892451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.892451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.428715 (E_RNA) where: Base-Base interactions energy: -320.397 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.654 local terms energy: -165.377947 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -465.558242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.558242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.751708 (E_RNA) where: Base-Base interactions energy: -304.930 where: short stacking energy: -135.206 Base-Backbone interact. energy: 0.129 local terms energy: -160.951211 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -38.426 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: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -423.604500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.604500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.969808 (E_RNA) where: Base-Base interactions energy: -279.750 where: short stacking energy: -130.402 Base-Backbone interact. energy: -1.255 local terms energy: -142.965008 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -31.683 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -450.015491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.015491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.424163 (E_RNA) where: Base-Base interactions energy: -298.890 where: short stacking energy: -128.511 Base-Backbone interact. energy: 1.061 local terms energy: -152.594415 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -29.924 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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -423.564706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.564706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.167700 (E_RNA) where: Base-Base interactions energy: -279.948 where: short stacking energy: -121.575 Base-Backbone interact. energy: -0.103 local terms energy: -144.116771 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -37.479 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -408.644975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.644975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.720637 (E_RNA) where: Base-Base interactions energy: -279.428 where: short stacking energy: -129.310 Base-Backbone interact. energy: 0.222 local terms energy: -135.514235 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 6.076 (S_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: 404 Temperature: 1.300000 Total energy: -380.942522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.942522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.707083 (E_RNA) where: Base-Base interactions energy: -253.854 where: short stacking energy: -110.758 Base-Backbone interact. energy: 0.051 local terms energy: -127.904152 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -374.506350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.506350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.842937 (E_RNA) where: Base-Base interactions energy: -253.588 where: short stacking energy: -97.239 Base-Backbone interact. energy: -0.221 local terms energy: -121.034200 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -18.154 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: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -535.548975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.548975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.234228 (E_RNA) where: Base-Base interactions energy: -365.345 where: short stacking energy: -164.878 Base-Backbone interact. energy: 0.367 local terms energy: -176.255887 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -549.395077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.395077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.081133 (E_RNA) where: Base-Base interactions energy: -380.073 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.757 local terms energy: -174.250984 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 5.686 (S_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: 405 Temperature: 1.000000 Total energy: -507.893658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.893658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.189078 (E_RNA) where: Base-Base interactions energy: -348.015 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.316 local terms energy: -159.858157 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -46.235 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: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -462.270160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.270160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.743180 (E_RNA) where: Base-Base interactions energy: -296.175 where: short stacking energy: -135.408 Base-Backbone interact. energy: -0.981 local terms energy: -165.586601 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -40.025 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: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -441.872163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.872163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.180955 (E_RNA) where: Base-Base interactions energy: -283.471 where: short stacking energy: -127.366 Base-Backbone interact. energy: -0.326 local terms energy: -158.383367 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -31.546 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -412.897958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.897958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.405398 (E_RNA) where: Base-Base interactions energy: -274.376 where: short stacking energy: -131.430 Base-Backbone interact. energy: -0.858 local terms energy: -138.171533 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -36.104 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -406.031153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.031153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.481063 (E_RNA) where: Base-Base interactions energy: -263.161 where: short stacking energy: -118.006 Base-Backbone interact. energy: 0.328 local terms energy: -143.648893 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -30.477 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: 405 Temperature: 1.250000 Total energy: -401.156047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.156047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.672653 (E_RNA) where: Base-Base interactions energy: -268.189 where: short stacking energy: -118.207 Base-Backbone interact. energy: -1.975 local terms energy: -131.508894 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -25.332 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: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -403.655236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.655236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.706525 (E_RNA) where: Base-Base interactions energy: -283.903 where: short stacking energy: -119.936 Base-Backbone interact. energy: -1.044 local terms energy: -124.759165 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 6.051 (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: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -385.102994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.102994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.465236 (E_RNA) where: Base-Base interactions energy: -258.937 where: short stacking energy: -109.079 Base-Backbone interact. energy: 0.571 local terms energy: -127.099493 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -26.635 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: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -540.113498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.113498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.275523 (E_RNA) where: Base-Base interactions energy: -374.310 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.953 local terms energy: -171.012497 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 6.162 (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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -505.586219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.586219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.305232 (E_RNA) where: Base-Base interactions energy: -347.184 where: short stacking energy: -148.983 Base-Backbone interact. energy: -1.024 local terms energy: -163.097638 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -469.386322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.386322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.016022 (E_RNA) where: Base-Base interactions energy: -309.438 where: short stacking energy: -139.878 Base-Backbone interact. energy: -1.423 local terms energy: -159.155350 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -476.593058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.593058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.620692 (E_RNA) where: Base-Base interactions energy: -324.298 where: short stacking energy: -144.023 Base-Backbone interact. energy: 2.381 local terms energy: -154.703765 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -36.974 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: 406 Temperature: 1.100000 Total energy: -437.380339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.380339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.652749 (E_RNA) where: Base-Base interactions energy: -275.580 where: short stacking energy: -112.305 Base-Backbone interact. energy: -0.770 local terms energy: -161.302520 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -32.980 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: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -420.025878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.025878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.228898 (E_RNA) where: Base-Base interactions energy: -280.425 where: short stacking energy: -118.200 Base-Backbone interact. energy: -0.688 local terms energy: -139.116083 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -33.237 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: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -433.821699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.821699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.054246 (E_RNA) where: Base-Base interactions energy: -294.163 where: short stacking energy: -133.727 Base-Backbone interact. energy: 0.466 local terms energy: -140.356412 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -36.349 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -405.234933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.234933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.656164 (E_RNA) where: Base-Base interactions energy: -259.628 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.247 local terms energy: -145.781091 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -387.696604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.696604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.147733 (E_RNA) where: Base-Base interactions energy: -247.659 where: short stacking energy: -108.295 Base-Backbone interact. energy: -0.510 local terms energy: -145.978207 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 6.451 (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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -373.796105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.796105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.297747 (E_RNA) where: Base-Base interactions energy: -241.292 where: short stacking energy: -98.507 Base-Backbone interact. energy: -1.228 local terms energy: -131.778450 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -24.690 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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -530.660779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.660779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.508902 (E_RNA) where: Base-Base interactions energy: -362.068 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.357 local terms energy: -174.083747 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 5.848 (S_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: 407 Temperature: 0.950000 Total energy: -503.821071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.821071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.949139 (E_RNA) where: Base-Base interactions energy: -350.304 where: short stacking energy: -143.549 Base-Backbone interact. energy: 0.274 local terms energy: -159.919534 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 6.128 (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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -496.290497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.290497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.522929 (E_RNA) where: Base-Base interactions energy: -325.787 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.344 local terms energy: -170.391822 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -38.401 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: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -451.407235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.407235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.655425 (E_RNA) where: Base-Base interactions energy: -290.692 where: short stacking energy: -136.521 Base-Backbone interact. energy: -0.347 local terms energy: -160.616038 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -448.941704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.941704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.263385 (E_RNA) where: Base-Base interactions energy: -287.093 where: short stacking energy: -133.127 Base-Backbone interact. energy: -0.545 local terms energy: -161.626000 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -443.884667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.884667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.593877 (E_RNA) where: Base-Base interactions energy: -286.833 where: short stacking energy: -128.212 Base-Backbone interact. energy: -0.593 local terms energy: -157.167570 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -34.321 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: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -418.076303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.076303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.660132 (E_RNA) where: Base-Base interactions energy: -271.118 where: short stacking energy: -124.215 Base-Backbone interact. energy: 0.764 local terms energy: -148.306781 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -434.622425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.622425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.568446 (E_RNA) where: Base-Base interactions energy: -283.947 where: short stacking energy: -128.097 Base-Backbone interact. energy: -2.109 local terms energy: -154.512759 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 5.946 (S_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: 407 Temperature: 1.300000 Total energy: -383.920214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.920214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.082776 (E_RNA) where: Base-Base interactions energy: -255.728 where: short stacking energy: -103.441 Base-Backbone interact. energy: -0.269 local terms energy: -128.085515 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -25.182 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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -375.325101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.325101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.971773 (E_RNA) where: Base-Base interactions energy: -241.482 where: short stacking energy: -92.865 Base-Backbone interact. energy: -1.083 local terms energy: -133.406723 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -538.366314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.366314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.163035 (E_RNA) where: Base-Base interactions energy: -370.213 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.100 local terms energy: -173.850658 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -536.462842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.462842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.639769 (E_RNA) where: Base-Base interactions energy: -363.668 where: short stacking energy: -163.927 Base-Backbone interact. energy: -1.538 local terms energy: -177.434266 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -467.912596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.912596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.269493 (E_RNA) where: Base-Base interactions energy: -300.388 where: short stacking energy: -137.072 Base-Backbone interact. energy: -1.826 local terms energy: -166.054538 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -465.237370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.237370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.445293 (E_RNA) where: Base-Base interactions energy: -310.312 where: short stacking energy: -148.235 Base-Backbone interact. energy: 0.164 local terms energy: -155.297529 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -436.222531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.222531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.743727 (E_RNA) where: Base-Base interactions energy: -277.337 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.311 local terms energy: -159.095747 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -452.790174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.790174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.029522 (E_RNA) where: Base-Base interactions energy: -295.017 where: short stacking energy: -130.394 Base-Backbone interact. energy: -0.174 local terms energy: -157.838048 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -36.090 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: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -426.607115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.607115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.972856 (E_RNA) where: Base-Base interactions energy: -275.339 where: short stacking energy: -108.082 Base-Backbone interact. energy: -1.023 local terms energy: -150.610042 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -22.802 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -407.704306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.704306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.732038 (E_RNA) where: Base-Base interactions energy: -280.184 where: short stacking energy: -123.765 Base-Backbone interact. energy: 0.476 local terms energy: -134.024085 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 6.028 (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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -380.022854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.022854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.348835 (E_RNA) where: Base-Base interactions energy: -262.796 where: short stacking energy: -102.100 Base-Backbone interact. energy: -0.085 local terms energy: -117.467748 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -372.781384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.781384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.589324 (E_RNA) where: Base-Base interactions energy: -242.839 where: short stacking energy: -102.300 Base-Backbone interact. energy: 0.114 local terms energy: -130.865296 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -548.564716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.564716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.827292 (E_RNA) where: Base-Base interactions energy: -377.959 where: short stacking energy: -172.131 Base-Backbone interact. energy: 0.080 local terms energy: -176.948503 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 6.263 (S_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: 409 Temperature: 0.950000 Total energy: -532.135890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.135890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.443496 (E_RNA) where: Base-Base interactions energy: -362.810 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.974 local terms energy: -173.659626 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -457.984658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.984658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.316596 (E_RNA) where: Base-Base interactions energy: -277.560 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.321 local terms energy: -180.435781 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -476.527135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.527135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.560454 (E_RNA) where: Base-Base interactions energy: -309.139 where: short stacking energy: -130.502 Base-Backbone interact. energy: -0.955 local terms energy: -166.466367 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -32.618 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -460.320479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.320479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.458639 (E_RNA) where: Base-Base interactions energy: -301.017 where: short stacking energy: -131.089 Base-Backbone interact. energy: -0.661 local terms energy: -158.780160 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -35.578 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -443.779970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.779970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.355195 (E_RNA) where: Base-Base interactions energy: -286.963 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.155 local terms energy: -157.237536 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -433.040538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.040538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.226664 (E_RNA) where: Base-Base interactions energy: -278.523 where: short stacking energy: -112.775 Base-Backbone interact. energy: 0.564 local terms energy: -155.267414 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -399.284391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.284391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.169414 (E_RNA) where: Base-Base interactions energy: -260.372 where: short stacking energy: -113.452 Base-Backbone interact. energy: 0.827 local terms energy: -140.624211 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -416.373502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.373502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.961645 (E_RNA) where: Base-Base interactions energy: -259.225 where: short stacking energy: -103.595 Base-Backbone interact. energy: -1.406 local terms energy: -156.330815 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -389.821827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.821827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.446314 (E_RNA) where: Base-Base interactions energy: -260.508 where: short stacking energy: -100.606 Base-Backbone interact. energy: 2.153 local terms energy: -132.091325 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -527.884334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.884334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.582433 (E_RNA) where: Base-Base interactions energy: -370.122 where: short stacking energy: -154.188 Base-Backbone interact. energy: -1.547 local terms energy: -161.913538 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 5.698 (S_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: -530.256797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.256797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.546887 (E_RNA) where: Base-Base interactions energy: -372.854 where: short stacking energy: -154.575 Base-Backbone interact. energy: 0.897 local terms energy: -164.590095 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 6.290 (S_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: 410 Temperature: 1.000000 Total energy: -479.960168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.960168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.345411 (E_RNA) where: Base-Base interactions energy: -325.848 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.627 local terms energy: -153.870267 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -36.562 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: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -465.996837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.996837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.238968 (E_RNA) where: Base-Base interactions energy: -305.502 where: short stacking energy: -145.233 Base-Backbone interact. energy: -3.377 local terms energy: -157.360368 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -34.742 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: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -460.544281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.544281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.674322 (E_RNA) where: Base-Base interactions energy: -308.799 where: short stacking energy: -140.630 Base-Backbone interact. energy: -1.036 local terms energy: -150.838959 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -45.158 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: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -444.092997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.092997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.163852 (E_RNA) where: Base-Base interactions energy: -302.755 where: short stacking energy: -134.300 Base-Backbone interact. energy: -0.260 local terms energy: -141.148412 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -29.392 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -406.992514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.992514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.868714 (E_RNA) where: Base-Base interactions energy: -267.740 where: short stacking energy: -120.913 Base-Backbone interact. energy: -0.586 local terms energy: -144.542264 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -400.118503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.118503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.893811 (E_RNA) where: Base-Base interactions energy: -263.116 where: short stacking energy: -110.177 Base-Backbone interact. energy: 1.067 local terms energy: -139.844041 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -404.398423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.398423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.643740 (E_RNA) where: Base-Base interactions energy: -276.761 where: short stacking energy: -119.741 Base-Backbone interact. energy: -1.156 local terms energy: -126.726081 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -27.285 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: 410 Temperature: 1.350000 Total energy: -368.331802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.331802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.956259 (E_RNA) where: Base-Base interactions energy: -244.356 where: short stacking energy: -102.427 Base-Backbone interact. energy: -0.721 local terms energy: -123.878319 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -538.666646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.666646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.384402 (E_RNA) where: Base-Base interactions energy: -375.098 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.484 local terms energy: -169.802104 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 6.718 (S_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: -516.818864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.818864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.599780 (E_RNA) where: Base-Base interactions energy: -347.163 where: short stacking energy: -151.228 Base-Backbone interact. energy: -1.454 local terms energy: -175.983159 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 7.781 (S_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: 411 Temperature: 1.000000 Total energy: -473.868694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.868694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.344044 (E_RNA) where: Base-Base interactions energy: -315.270 where: short stacking energy: -136.732 Base-Backbone interact. energy: -0.414 local terms energy: -158.659680 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -462.511222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.511222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.554910 (E_RNA) where: Base-Base interactions energy: -298.398 where: short stacking energy: -133.623 Base-Backbone interact. energy: -1.135 local terms energy: -163.021831 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -36.059 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: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -466.256751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.256751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.023306 (E_RNA) where: Base-Base interactions energy: -306.622 where: short stacking energy: -133.863 Base-Backbone interact. energy: -0.772 local terms energy: -159.629451 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -38.627 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: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -431.296315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.296315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.726105 (E_RNA) where: Base-Base interactions energy: -291.622 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.494 local terms energy: -145.609879 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -412.575903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.575903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.110904 (E_RNA) where: Base-Base interactions energy: -272.872 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.853 local terms energy: -139.385624 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -32.096 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -402.547423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.547423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.304298 (E_RNA) where: Base-Base interactions energy: -277.044 where: short stacking energy: -117.540 Base-Backbone interact. energy: -0.395 local terms energy: -125.864726 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -390.374015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.374015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.551137 (E_RNA) where: Base-Base interactions energy: -261.983 where: short stacking energy: -103.488 Base-Backbone interact. energy: -1.028 local terms energy: -127.540689 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -26.814 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: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -375.884285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.884285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.118718 (E_RNA) where: Base-Base interactions energy: -252.919 where: short stacking energy: -103.840 Base-Backbone interact. energy: 0.764 local terms energy: -123.964026 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -21.327 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -545.422469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.422469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.800036 (E_RNA) where: Base-Base interactions energy: -374.311 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.309 local terms energy: -177.179881 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -503.243492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.243492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.121840 (E_RNA) where: Base-Base interactions energy: -343.966 where: short stacking energy: -141.972 Base-Backbone interact. energy: 1.647 local terms energy: -166.802686 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 5.878 (S_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: -481.738885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.738885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.871375 (E_RNA) where: Base-Base interactions energy: -318.365 where: short stacking energy: -142.514 Base-Backbone interact. energy: -0.296 local terms energy: -163.210895 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -460.396766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.396766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.566750 (E_RNA) where: Base-Base interactions energy: -310.035 where: short stacking energy: -133.247 Base-Backbone interact. energy: 2.091 local terms energy: -152.622384 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -455.106880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.106880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.183380 (E_RNA) where: Base-Base interactions energy: -302.387 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.386 local terms energy: -152.410304 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.809 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: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -430.761309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.761309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.928102 (E_RNA) where: Base-Base interactions energy: -297.203 where: short stacking energy: -126.567 Base-Backbone interact. energy: 0.298 local terms energy: -140.023956 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 6.167 (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: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -413.428820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.428820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.088706 (E_RNA) where: Base-Base interactions energy: -286.039 where: short stacking energy: -137.985 Base-Backbone interact. energy: -1.107 local terms energy: -126.943050 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -413.993600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.993600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.138392 (E_RNA) where: Base-Base interactions energy: -286.091 where: short stacking energy: -121.155 Base-Backbone interact. energy: -0.464 local terms energy: -127.584358 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -32.960 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: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -384.831754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.831754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.207602 (E_RNA) where: Base-Base interactions energy: -258.933 where: short stacking energy: -99.316 Base-Backbone interact. energy: -1.340 local terms energy: -124.934146 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -21.510 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: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -384.421400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.421400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.005817 (E_RNA) where: Base-Base interactions energy: -260.703 where: short stacking energy: -101.567 Base-Backbone interact. energy: -0.860 local terms energy: -123.443209 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -549.550061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.754569 (E_RNA) where: Base-Base interactions energy: -386.441 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.777 local terms energy: -167.536494 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 5.205 (S_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: 413 Temperature: 0.950000 Total energy: -525.444494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.444494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.811717 (E_RNA) where: Base-Base interactions energy: -359.524 where: short stacking energy: -145.550 Base-Backbone interact. energy: -0.366 local terms energy: -173.921766 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 8.367 (S_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: 413 Temperature: 1.000000 Total energy: -473.231587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.231587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.327085 (E_RNA) where: Base-Base interactions energy: -310.805 where: short stacking energy: -129.235 Base-Backbone interact. energy: 0.145 local terms energy: -162.667572 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -38.437 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: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -480.195026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.195026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.272413 (E_RNA) where: Base-Base interactions energy: -312.098 where: short stacking energy: -149.006 Base-Backbone interact. energy: -1.227 local terms energy: -166.947433 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -41.250 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: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -471.178280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.178280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.347902 (E_RNA) where: Base-Base interactions energy: -307.969 where: short stacking energy: -145.746 Base-Backbone interact. energy: -1.108 local terms energy: -162.270759 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -36.605 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: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -419.410347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.410347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.126302 (E_RNA) where: Base-Base interactions energy: -282.647 where: short stacking energy: -128.088 Base-Backbone interact. energy: 0.118 local terms energy: -143.597066 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 6.716 (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: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -407.418588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.418588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.523936 (E_RNA) where: Base-Base interactions energy: -267.384 where: short stacking energy: -114.404 Base-Backbone interact. energy: -0.638 local terms energy: -139.501825 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -24.710 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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -446.366281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.366281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.580909 (E_RNA) where: Base-Base interactions energy: -296.716 where: short stacking energy: -123.661 Base-Backbone interact. energy: 2.795 local terms energy: -152.660057 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -382.861150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.861150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.720639 (E_RNA) where: Base-Base interactions energy: -264.744 where: short stacking energy: -111.435 Base-Backbone interact. energy: -0.819 local terms energy: -118.157731 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -394.829101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.829101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.150926 (E_RNA) where: Base-Base interactions energy: -261.115 where: short stacking energy: -106.307 Base-Backbone interact. energy: 1.684 local terms energy: -135.719958 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -30.690 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: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -531.878164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.878164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.105612 (E_RNA) where: Base-Base interactions energy: -352.133 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.235 local terms energy: -185.737391 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -523.437469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.437469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.505670 (E_RNA) where: Base-Base interactions energy: -361.729 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.446 local terms energy: -167.330174 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 6.068 (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: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -488.787798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.787798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.039640 (E_RNA) where: Base-Base interactions energy: -310.285 where: short stacking energy: -136.697 Base-Backbone interact. energy: -0.570 local terms energy: -178.184792 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -36.918 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: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -459.944774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.944774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.318659 (E_RNA) where: Base-Base interactions energy: -293.187 where: short stacking energy: -124.681 Base-Backbone interact. energy: -0.211 local terms energy: -166.921451 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -439.431086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.431086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.351230 (E_RNA) where: Base-Base interactions energy: -296.493 where: short stacking energy: -142.991 Base-Backbone interact. energy: -0.320 local terms energy: -148.537874 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 5.920 (S_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: 414 Temperature: 1.150000 Total energy: -433.551283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.551283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.856332 (E_RNA) where: Base-Base interactions energy: -283.668 where: short stacking energy: -124.135 Base-Backbone interact. energy: -0.913 local terms energy: -149.275281 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -33.232 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: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -415.294077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.294077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.723924 (E_RNA) where: Base-Base interactions energy: -285.601 where: short stacking energy: -115.689 Base-Backbone interact. energy: 2.103 local terms energy: -132.225942 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -389.406403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.406403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.233221 (E_RNA) where: Base-Base interactions energy: -257.623 where: short stacking energy: -108.163 Base-Backbone interact. energy: 0.509 local terms energy: -133.119152 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -407.691308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.691308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.812081 (E_RNA) where: Base-Base interactions energy: -279.642 where: short stacking energy: -131.360 Base-Backbone interact. energy: -0.555 local terms energy: -130.615097 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 3.121 (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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -382.382180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.382180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.736403 (E_RNA) where: Base-Base interactions energy: -258.749 where: short stacking energy: -100.450 Base-Backbone interact. energy: -0.867 local terms energy: -123.121094 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -529.382771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.382771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.937780 (E_RNA) where: Base-Base interactions energy: -360.747 where: short stacking energy: -155.679 Base-Backbone interact. energy: 1.090 local terms energy: -175.281030 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -522.121709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.121709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.014917 (E_RNA) where: Base-Base interactions energy: -362.807 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.056 local terms energy: -166.151870 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 6.893 (S_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: 415 Temperature: 1.000000 Total energy: -485.577612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.577612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.043008 (E_RNA) where: Base-Base interactions energy: -324.705 where: short stacking energy: -151.505 Base-Backbone interact. energy: 0.363 local terms energy: -161.700885 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -41.525 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: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -482.042306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.042306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.975077 (E_RNA) where: Base-Base interactions energy: -315.352 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.917 local terms energy: -171.705955 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -454.298294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.298294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.694647 (E_RNA) where: Base-Base interactions energy: -296.992 where: short stacking energy: -116.131 Base-Backbone interact. energy: -0.540 local terms energy: -157.163317 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -34.577 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: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -415.874751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.874751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.011175 (E_RNA) where: Base-Base interactions energy: -261.474 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.813 local terms energy: -153.723876 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -29.759 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: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -413.381281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.381281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.652345 (E_RNA) where: Base-Base interactions energy: -261.075 where: short stacking energy: -102.877 Base-Backbone interact. energy: -0.040 local terms energy: -152.537510 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -33.995 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -404.656917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.656917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.930873 (E_RNA) where: Base-Base interactions energy: -270.045 where: short stacking energy: -115.639 Base-Backbone interact. energy: -0.240 local terms energy: -134.645653 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -371.265552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.265552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.871637 (E_RNA) where: Base-Base interactions energy: -248.467 where: short stacking energy: -102.451 Base-Backbone interact. energy: 0.020 local terms energy: -123.425314 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -376.700932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.700932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.640921 (E_RNA) where: Base-Base interactions energy: -243.772 where: short stacking energy: -108.356 Base-Backbone interact. energy: -0.227 local terms energy: -133.642155 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -543.154192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.154192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.525523 (E_RNA) where: Base-Base interactions energy: -373.886 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.400 local terms energy: -176.239050 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -524.600497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.600497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.703906 (E_RNA) where: Base-Base interactions energy: -357.742 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.026 local terms energy: -171.935113 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 5.103 (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: 416 Temperature: 1.000000 Total energy: -469.813761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.813761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.090271 (E_RNA) where: Base-Base interactions energy: -314.490 where: short stacking energy: -143.052 Base-Backbone interact. energy: 5.266 local terms energy: -160.866429 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -477.925348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.925348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.717936 (E_RNA) where: Base-Base interactions energy: -311.763 where: short stacking energy: -147.494 Base-Backbone interact. energy: -0.136 local terms energy: -171.819307 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 5.793 (S_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: 416 Temperature: 1.100000 Total energy: -433.509478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.509478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.763950 (E_RNA) where: Base-Base interactions energy: -287.333 where: short stacking energy: -118.897 Base-Backbone interact. energy: 0.833 local terms energy: -147.264375 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -446.724151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.724151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.954421 (E_RNA) where: Base-Base interactions energy: -300.876 where: short stacking energy: -115.046 Base-Backbone interact. energy: 1.005 local terms energy: -147.082821 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -30.866 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: 416 Temperature: 1.200000 Total energy: -418.487733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.487733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.088331 (E_RNA) where: Base-Base interactions energy: -282.940 where: short stacking energy: -120.536 Base-Backbone interact. energy: -0.308 local terms energy: -135.840481 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -416.909239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.909239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.167250 (E_RNA) where: Base-Base interactions energy: -268.069 where: short stacking energy: -114.451 Base-Backbone interact. energy: 1.054 local terms energy: -150.152135 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -25.805 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: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -387.561224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.561224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.470570 (E_RNA) where: Base-Base interactions energy: -251.800 where: short stacking energy: -108.738 Base-Backbone interact. energy: 0.323 local terms energy: -138.994051 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 2.909 (S_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: -367.346598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.346598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.710766 (E_RNA) where: Base-Base interactions energy: -253.438 where: short stacking energy: -100.662 Base-Backbone interact. energy: 3.667 local terms energy: -117.939996 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -23.571 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: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -545.293026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.293026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.003254 (E_RNA) where: Base-Base interactions energy: -372.016 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.487 local terms energy: -178.500999 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 5.710 (S_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: 417 Temperature: 0.950000 Total energy: -524.844318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.844318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.251825 (E_RNA) where: Base-Base interactions energy: -357.726 where: short stacking energy: -165.236 Base-Backbone interact. energy: 0.861 local terms energy: -173.386982 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -487.207477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.207477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.390630 (E_RNA) where: Base-Base interactions energy: -334.301 where: short stacking energy: -145.500 Base-Backbone interact. energy: 0.642 local terms energy: -153.730995 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -35.194 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -466.874027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.874027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.510020 (E_RNA) where: Base-Base interactions energy: -309.766 where: short stacking energy: -135.820 Base-Backbone interact. energy: -1.372 local terms energy: -156.371433 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -460.081454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.081454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.014252 (E_RNA) where: Base-Base interactions energy: -316.429 where: short stacking energy: -146.693 Base-Backbone interact. energy: -0.567 local terms energy: -148.018168 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 4.933 (S_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: 417 Temperature: 1.150000 Total energy: -446.445884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.445884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.630107 (E_RNA) where: Base-Base interactions energy: -300.915 where: short stacking energy: -118.989 Base-Backbone interact. energy: -1.520 local terms energy: -144.194652 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -429.421210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.421210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.788706 (E_RNA) where: Base-Base interactions energy: -289.531 where: short stacking energy: -121.592 Base-Backbone interact. energy: 0.899 local terms energy: -141.156542 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -407.751576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.751576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.054552 (E_RNA) where: Base-Base interactions energy: -260.437 where: short stacking energy: -119.051 Base-Backbone interact. energy: -0.967 local terms energy: -146.650512 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -400.783239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.783239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.894530 (E_RNA) where: Base-Base interactions energy: -291.414 where: short stacking energy: -131.744 Base-Backbone interact. energy: -0.121 local terms energy: -109.358965 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -31.184 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: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -361.627834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.627834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.215557 (E_RNA) where: Base-Base interactions energy: -246.640 where: short stacking energy: -109.698 Base-Backbone interact. energy: -0.264 local terms energy: -115.312153 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -526.279952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.279952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.840724 (E_RNA) where: Base-Base interactions energy: -361.627 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.238 local terms energy: -170.976184 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -41.275 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: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -509.777396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.777396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.509300 (E_RNA) where: Base-Base interactions energy: -360.090 where: short stacking energy: -150.559 Base-Backbone interact. energy: 0.477 local terms energy: -155.895832 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 5.732 (S_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: 418 Temperature: 1.000000 Total energy: -482.353664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.353664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.722773 (E_RNA) where: Base-Base interactions energy: -322.846 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.071 local terms energy: -159.804973 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -38.792 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: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -484.906905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.906905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.950665 (E_RNA) where: Base-Base interactions energy: -324.352 where: short stacking energy: -136.452 Base-Backbone interact. energy: -0.037 local terms energy: -160.561794 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -32.990 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: 418 Temperature: 1.100000 Total energy: -445.469334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.469334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.720888 (E_RNA) where: Base-Base interactions energy: -292.644 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.576 local terms energy: -152.500653 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -427.506659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.506659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.522711 (E_RNA) where: Base-Base interactions energy: -274.585 where: short stacking energy: -121.465 Base-Backbone interact. energy: -0.652 local terms energy: -159.286270 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 7.016 (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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -420.739529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.739529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.271981 (E_RNA) where: Base-Base interactions energy: -271.839 where: short stacking energy: -128.817 Base-Backbone interact. energy: -0.214 local terms energy: -150.218857 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -428.614461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.614461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.202254 (E_RNA) where: Base-Base interactions energy: -279.908 where: short stacking energy: -125.020 Base-Backbone interact. energy: -1.006 local terms energy: -149.287837 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -424.761076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.761076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.959785 (E_RNA) where: Base-Base interactions energy: -279.492 where: short stacking energy: -111.360 Base-Backbone interact. energy: -0.539 local terms energy: -144.929399 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -30.120 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: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -350.878867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.878867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.159322 (E_RNA) where: Base-Base interactions energy: -236.268 where: short stacking energy: -92.377 Base-Backbone interact. energy: -0.542 local terms energy: -114.349118 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -527.960063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.960063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.968215 (E_RNA) where: Base-Base interactions energy: -362.465 where: short stacking energy: -154.806 Base-Backbone interact. energy: -2.458 local terms energy: -169.044995 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 6.008 (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: 419 Temperature: 0.950000 Total energy: -524.568735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.568735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.925644 (E_RNA) where: Base-Base interactions energy: -347.406 where: short stacking energy: -162.020 Base-Backbone interact. energy: 0.371 local terms energy: -182.890079 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 5.357 (S_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: 419 Temperature: 1.000000 Total energy: -496.940910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.940910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.977041 (E_RNA) where: Base-Base interactions energy: -335.728 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.436 local terms energy: -160.813215 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -34.435 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: 419 Temperature: 1.050000 Total energy: -469.153382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.153382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.384559 (E_RNA) where: Base-Base interactions energy: -307.152 where: short stacking energy: -130.872 Base-Backbone interact. energy: 0.449 local terms energy: -162.682017 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -33.775 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: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -443.446270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.446270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.287732 (E_RNA) where: Base-Base interactions energy: -296.324 where: short stacking energy: -121.842 Base-Backbone interact. energy: -0.587 local terms energy: -147.375994 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -441.091171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.091171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.378725 (E_RNA) where: Base-Base interactions energy: -289.257 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.514 local terms energy: -151.607248 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -29.851 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: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -424.982831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.982831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.370766 (E_RNA) where: Base-Base interactions energy: -275.321 where: short stacking energy: -116.731 Base-Backbone interact. energy: -0.219 local terms energy: -154.830418 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 5.388 (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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -394.766665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.766665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.028060 (E_RNA) where: Base-Base interactions energy: -267.069 where: short stacking energy: -105.018 Base-Backbone interact. energy: 0.523 local terms energy: -128.482628 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -26.029 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: 419 Temperature: 1.300000 Total energy: -411.599004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.599004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.125398 (E_RNA) where: Base-Base interactions energy: -288.926 where: short stacking energy: -111.075 Base-Backbone interact. energy: 0.372 local terms energy: -123.570852 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -366.202961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.202961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.694207 (E_RNA) where: Base-Base interactions energy: -242.333 where: short stacking energy: -98.742 Base-Backbone interact. energy: -0.560 local terms energy: -123.801171 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -520.812243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.812243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.320994 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -155.180 Base-Backbone interact. energy: 1.879 local terms energy: -172.550292 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -516.637922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.637922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.852709 (E_RNA) where: Base-Base interactions energy: -350.243 where: short stacking energy: -154.848 Base-Backbone interact. energy: -1.844 local terms energy: -170.766165 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -476.575689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.575689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.916678 (E_RNA) where: Base-Base interactions energy: -325.440 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.043 local terms energy: -151.434103 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -38.803 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: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -486.425494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.425494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583033 (E_RNA) where: Base-Base interactions energy: -321.569 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.952 local terms energy: -164.062402 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -35.599 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: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -452.185816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.185816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.567211 (E_RNA) where: Base-Base interactions energy: -301.515 where: short stacking energy: -132.979 Base-Backbone interact. energy: -0.410 local terms energy: -150.642718 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -40.399 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -453.629548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.629548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.955886 (E_RNA) where: Base-Base interactions energy: -296.523 where: short stacking energy: -126.195 Base-Backbone interact. energy: -1.431 local terms energy: -156.002329 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -24.960 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -399.448980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.448980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.897430 (E_RNA) where: Base-Base interactions energy: -253.922 where: short stacking energy: -113.106 Base-Backbone interact. energy: -0.249 local terms energy: -145.726688 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -31.000 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -411.059833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.059833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.220132 (E_RNA) where: Base-Base interactions energy: -272.171 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.481 local terms energy: -144.568223 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 6.160 (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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -405.951788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.951788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.368367 (E_RNA) where: Base-Base interactions energy: -257.566 where: short stacking energy: -118.657 Base-Backbone interact. energy: 0.116 local terms energy: -148.918395 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -25.159 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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -392.725245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.725245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.078078 (E_RNA) where: Base-Base interactions energy: -249.690 where: short stacking energy: -98.758 Base-Backbone interact. energy: 3.815 local terms energy: -147.203363 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -26.914 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: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -538.039687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.039687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.064252 (E_RNA) where: Base-Base interactions energy: -363.433 where: short stacking energy: -163.285 Base-Backbone interact. energy: 1.002 local terms energy: -181.632575 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 6.025 (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: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -487.257686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.257686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.474551 (E_RNA) where: Base-Base interactions energy: -320.566 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.352 local terms energy: -166.556301 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -38.730 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: 421 Temperature: 1.000000 Total energy: -489.626744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.626744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.547369 (E_RNA) where: Base-Base interactions energy: -325.696 where: short stacking energy: -135.142 Base-Backbone interact. energy: -0.280 local terms energy: -169.570523 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 5.921 (S_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: 421 Temperature: 1.050000 Total energy: -478.580736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.580736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.889824 (E_RNA) where: Base-Base interactions energy: -323.022 where: short stacking energy: -133.666 Base-Backbone interact. energy: -0.913 local terms energy: -154.954368 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -38.270 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -431.457375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.457375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.525433 (E_RNA) where: Base-Base interactions energy: -287.156 where: short stacking energy: -117.853 Base-Backbone interact. energy: 0.774 local terms energy: -145.143592 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -24.691 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -439.954446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.954446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.194997 (E_RNA) where: Base-Base interactions energy: -290.477 where: short stacking energy: -130.944 Base-Backbone interact. energy: -1.230 local terms energy: -148.487452 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -428.330211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.330211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.498065 (E_RNA) where: Base-Base interactions energy: -280.173 where: short stacking energy: -138.991 Base-Backbone interact. energy: -0.533 local terms energy: -148.792537 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -409.886656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.886656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.195128 (E_RNA) where: Base-Base interactions energy: -266.108 where: short stacking energy: -124.685 Base-Backbone interact. energy: -0.350 local terms energy: -151.736515 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 8.308 (S_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: 421 Temperature: 1.300000 Total energy: -390.530584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.530584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.104710 (E_RNA) where: Base-Base interactions energy: -264.386 where: short stacking energy: -112.172 Base-Backbone interact. energy: -0.581 local terms energy: -126.138311 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -377.708849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.708849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.325815 (E_RNA) where: Base-Base interactions energy: -251.875 where: short stacking energy: -110.622 Base-Backbone interact. energy: 2.794 local terms energy: -129.244360 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -525.776351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.776351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.990860 (E_RNA) where: Base-Base interactions energy: -359.128 where: short stacking energy: -167.249 Base-Backbone interact. energy: 0.181 local terms energy: -172.044640 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -496.087221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.087221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.472271 (E_RNA) where: Base-Base interactions energy: -339.006 where: short stacking energy: -156.984 Base-Backbone interact. energy: 0.138 local terms energy: -157.604781 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -33.713 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -501.017471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.017471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.425833 (E_RNA) where: Base-Base interactions energy: -342.170 where: short stacking energy: -144.939 Base-Backbone interact. energy: 0.045 local terms energy: -165.299970 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 6.408 (S_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: 422 Temperature: 1.050000 Total energy: -485.833742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.833742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.946744 (E_RNA) where: Base-Base interactions energy: -331.347 where: short stacking energy: -142.555 Base-Backbone interact. energy: -1.349 local terms energy: -153.250790 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -39.072 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -449.951515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.951515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.239678 (E_RNA) where: Base-Base interactions energy: -292.901 where: short stacking energy: -135.187 Base-Backbone interact. energy: -0.263 local terms energy: -157.076080 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -429.368234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.368234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.911658 (E_RNA) where: Base-Base interactions energy: -270.955 where: short stacking energy: -121.975 Base-Backbone interact. energy: -0.379 local terms energy: -158.578468 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -423.873519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.873519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.442375 (E_RNA) where: Base-Base interactions energy: -279.001 where: short stacking energy: -117.816 Base-Backbone interact. energy: 1.273 local terms energy: -146.714394 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -414.384073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.384073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.685859 (E_RNA) where: Base-Base interactions energy: -275.694 where: short stacking energy: -114.430 Base-Backbone interact. energy: -0.349 local terms energy: -142.643745 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 4.302 (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: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -385.535462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.535462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.866144 (E_RNA) where: Base-Base interactions energy: -261.762 where: short stacking energy: -113.398 Base-Backbone interact. energy: -0.234 local terms energy: -123.870077 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -18.465 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -374.707062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.707062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.383324 (E_RNA) where: Base-Base interactions energy: -239.836 where: short stacking energy: -102.097 Base-Backbone interact. energy: -0.365 local terms energy: -135.181857 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -512.916182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.916182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.354902 (E_RNA) where: Base-Base interactions energy: -354.364 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.051 local terms energy: -164.939862 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 6.439 (S_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: 423 Temperature: 0.950000 Total energy: -525.432194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.432194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.533329 (E_RNA) where: Base-Base interactions energy: -364.575 where: short stacking energy: -156.824 Base-Backbone interact. energy: 2.538 local terms energy: -169.496039 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 6.101 (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: 423 Temperature: 1.000000 Total energy: -480.953192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.953192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.280233 (E_RNA) where: Base-Base interactions energy: -311.874 where: short stacking energy: -146.935 Base-Backbone interact. energy: -1.217 local terms energy: -168.188682 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -38.590 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: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -478.065559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.065559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.171087 (E_RNA) where: Base-Base interactions energy: -326.483 where: short stacking energy: -156.306 Base-Backbone interact. energy: 0.308 local terms energy: -151.995833 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -43.684 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -441.629278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.629278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.836013 (E_RNA) where: Base-Base interactions energy: -284.709 where: short stacking energy: -125.853 Base-Backbone interact. energy: -0.108 local terms energy: -158.018727 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 1.207 (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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -432.071240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.071240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.402132 (E_RNA) where: Base-Base interactions energy: -294.578 where: short stacking energy: -127.646 Base-Backbone interact. energy: -1.064 local terms energy: -136.760387 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -33.677 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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -432.988246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.988246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.568144 (E_RNA) where: Base-Base interactions energy: -293.091 where: short stacking energy: -145.674 Base-Backbone interact. energy: 3.626 local terms energy: -144.103360 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -421.953943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.953943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.523370 (E_RNA) where: Base-Base interactions energy: -275.316 where: short stacking energy: -129.064 Base-Backbone interact. energy: 0.482 local terms energy: -152.689562 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -376.761827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.761827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.268432 (E_RNA) where: Base-Base interactions energy: -245.584 where: short stacking energy: -104.340 Base-Backbone interact. energy: -0.785 local terms energy: -130.899244 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -25.641 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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -373.614306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.614306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.707535 (E_RNA) where: Base-Base interactions energy: -239.598 where: short stacking energy: -94.304 Base-Backbone interact. energy: -0.349 local terms energy: -133.760112 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -25.608 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: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -544.737300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.737300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.176597 (E_RNA) where: Base-Base interactions energy: -376.652 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.307 local terms energy: -174.217966 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 6.439 (S_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: 424 Temperature: 0.950000 Total energy: -492.816906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.816906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.851507 (E_RNA) where: Base-Base interactions energy: -344.584 where: short stacking energy: -155.723 Base-Backbone interact. energy: 1.416 local terms energy: -155.683431 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 6.035 (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: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -481.718879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.718879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.311861 (E_RNA) where: Base-Base interactions energy: -323.612 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.585 local terms energy: -158.115194 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -455.289209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.289209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.535588 (E_RNA) where: Base-Base interactions energy: -303.230 where: short stacking energy: -121.065 Base-Backbone interact. energy: -0.202 local terms energy: -152.103937 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -449.210610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.210610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.020823 (E_RNA) where: Base-Base interactions energy: -296.179 where: short stacking energy: -128.884 Base-Backbone interact. energy: -0.471 local terms energy: -153.370853 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -447.087082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.087082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.407678 (E_RNA) where: Base-Base interactions energy: -299.653 where: short stacking energy: -124.721 Base-Backbone interact. energy: -1.086 local terms energy: -146.668283 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -36.183 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: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -431.554612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.554612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.658037 (E_RNA) where: Base-Base interactions energy: -278.614 where: short stacking energy: -127.642 Base-Backbone interact. energy: -1.086 local terms energy: -157.958360 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 6.103 (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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -410.653797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.653797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.281977 (E_RNA) where: Base-Base interactions energy: -274.254 where: short stacking energy: -117.142 Base-Backbone interact. energy: -1.083 local terms energy: -135.944532 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -396.315472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.315472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.435336 (E_RNA) where: Base-Base interactions energy: -250.830 where: short stacking energy: -96.452 Base-Backbone interact. energy: -1.448 local terms energy: -144.157161 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -22.014 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: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -362.208444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.208444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.624319 (E_RNA) where: Base-Base interactions energy: -240.874 where: short stacking energy: -109.538 Base-Backbone interact. energy: 0.345 local terms energy: -126.096250 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -558.046966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.046966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.081154 (E_RNA) where: Base-Base interactions energy: -378.128 where: short stacking energy: -143.481 Base-Backbone interact. energy: -1.588 local terms energy: -185.364796 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 7.034 (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: 425 Temperature: 0.950000 Total energy: -497.957894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.957894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.516383 (E_RNA) where: Base-Base interactions energy: -318.991 where: short stacking energy: -152.518 Base-Backbone interact. energy: 0.152 local terms energy: -179.677381 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -496.500384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.500384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.382321 (E_RNA) where: Base-Base interactions energy: -339.131 where: short stacking energy: -144.275 Base-Backbone interact. energy: 2.087 local terms energy: -165.338370 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 5.882 (S_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: 425 Temperature: 1.050000 Total energy: -472.341927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.341927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.954381 (E_RNA) where: Base-Base interactions energy: -308.964 where: short stacking energy: -135.917 Base-Backbone interact. energy: -1.112 local terms energy: -162.878365 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -441.570185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.570185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.695774 (E_RNA) where: Base-Base interactions energy: -292.800 where: short stacking energy: -131.275 Base-Backbone interact. energy: -0.500 local terms energy: -148.395791 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -36.133 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -444.254598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.254598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.724382 (E_RNA) where: Base-Base interactions energy: -296.879 where: short stacking energy: -144.514 Base-Backbone interact. energy: -0.640 local terms energy: -151.205735 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 4.470 (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: 425 Temperature: 1.200000 Total energy: -459.961667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.961667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.211138 (E_RNA) where: Base-Base interactions energy: -323.603 where: short stacking energy: -142.674 Base-Backbone interact. energy: -0.386 local terms energy: -136.222871 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -36.143 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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -397.547363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.547363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.542286 (E_RNA) where: Base-Base interactions energy: -274.859 where: short stacking energy: -115.326 Base-Backbone interact. energy: -0.662 local terms energy: -123.021435 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -373.830887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.830887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.612575 (E_RNA) where: Base-Base interactions energy: -242.946 where: short stacking energy: -96.306 Base-Backbone interact. energy: -1.387 local terms energy: -133.279070 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 3.782 (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: 425 Temperature: 1.350000 Total energy: -375.959366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.959366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.841008 (E_RNA) where: Base-Base interactions energy: -250.517 where: short stacking energy: -101.808 Base-Backbone interact. energy: -1.297 local terms energy: -125.026969 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -563.940022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.940022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.699369 (E_RNA) where: Base-Base interactions energy: -400.684 where: short stacking energy: -151.171 Base-Backbone interact. energy: 0.982 local terms energy: -169.997706 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -467.733907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.733907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.963777 (E_RNA) where: Base-Base interactions energy: -299.024 where: short stacking energy: -133.213 Base-Backbone interact. energy: -2.157 local terms energy: -166.783414 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -38.433 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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -471.047520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.047520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.264371 (E_RNA) where: Base-Base interactions energy: -311.469 where: short stacking energy: -145.684 Base-Backbone interact. energy: -1.557 local terms energy: -158.238135 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -37.322 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: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -470.576307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.576307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.867378 (E_RNA) where: Base-Base interactions energy: -314.276 where: short stacking energy: -141.191 Base-Backbone interact. energy: 0.179 local terms energy: -160.770475 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -444.622144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.622144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.862266 (E_RNA) where: Base-Base interactions energy: -298.874 where: short stacking energy: -136.453 Base-Backbone interact. energy: -0.743 local terms energy: -151.244751 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 6.240 (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: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -433.643258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.643258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.406480 (E_RNA) where: Base-Base interactions energy: -302.957 where: short stacking energy: -135.789 Base-Backbone interact. energy: 0.443 local terms energy: -131.892423 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -438.676142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.676142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.320047 (E_RNA) where: Base-Base interactions energy: -295.114 where: short stacking energy: -117.792 Base-Backbone interact. energy: 0.278 local terms energy: -144.484573 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -430.689911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.689911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.131921 (E_RNA) where: Base-Base interactions energy: -291.459 where: short stacking energy: -134.847 Base-Backbone interact. energy: -2.198 local terms energy: -137.475525 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -374.014377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.014377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.521814 (E_RNA) where: Base-Base interactions energy: -233.902 where: short stacking energy: -92.948 Base-Backbone interact. energy: -0.262 local terms energy: -141.358379 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 1.507 (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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -359.913614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.913614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.733399 (E_RNA) where: Base-Base interactions energy: -250.447 where: short stacking energy: -104.916 Base-Backbone interact. energy: -1.320 local terms energy: -108.966701 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -567.918181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.918181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.599250 (E_RNA) where: Base-Base interactions energy: -394.780 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.207 local terms energy: -178.611449 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 5.681 (S_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: -471.294303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.294303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.795238 (E_RNA) where: Base-Base interactions energy: -316.013 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.476 local terms energy: -155.305880 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -484.298390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.298390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.596910 (E_RNA) where: Base-Base interactions energy: -311.920 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.698 local terms energy: -171.978710 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -488.165485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.165485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.157467 (E_RNA) where: Base-Base interactions energy: -340.418 where: short stacking energy: -156.100 Base-Backbone interact. energy: 0.822 local terms energy: -154.561479 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 5.992 (S_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: 427 Temperature: 1.100000 Total energy: -457.487258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.487258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.157037 (E_RNA) where: Base-Base interactions energy: -298.506 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.276 local terms energy: -165.375319 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -433.286900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.286900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.666232 (E_RNA) where: Base-Base interactions energy: -292.187 where: short stacking energy: -115.806 Base-Backbone interact. energy: -0.042 local terms energy: -141.437238 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -423.852543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.852543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.146639 (E_RNA) where: Base-Base interactions energy: -274.581 where: short stacking energy: -116.879 Base-Backbone interact. energy: -0.347 local terms energy: -149.218529 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -405.020863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.020863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.986083 (E_RNA) where: Base-Base interactions energy: -263.874 where: short stacking energy: -116.325 Base-Backbone interact. energy: 0.287 local terms energy: -142.398801 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -379.822055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.822055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.351447 (E_RNA) where: Base-Base interactions energy: -245.256 where: short stacking energy: -109.001 Base-Backbone interact. energy: -0.951 local terms energy: -134.144837 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -375.136980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.136980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.422533 (E_RNA) where: Base-Base interactions energy: -234.405 where: short stacking energy: -88.001 Base-Backbone interact. energy: -0.202 local terms energy: -141.814614 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -564.952489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.952489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.937121 (E_RNA) where: Base-Base interactions energy: -394.837 where: short stacking energy: -155.049 Base-Backbone interact. energy: 0.756 local terms energy: -176.855826 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 5.985 (S_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: 428 Temperature: 0.950000 Total energy: -477.955006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.955006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.321198 (E_RNA) where: Base-Base interactions energy: -313.873 where: short stacking energy: -152.351 Base-Backbone interact. energy: 0.510 local terms energy: -164.957602 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -34.052 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: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -491.859380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.859380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.663804 (E_RNA) where: Base-Base interactions energy: -342.457 where: short stacking energy: -159.268 Base-Backbone interact. energy: 0.638 local terms energy: -156.844768 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 6.804 (S_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: 428 Temperature: 1.050000 Total energy: -481.907856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.907856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.245412 (E_RNA) where: Base-Base interactions energy: -319.108 where: short stacking energy: -152.435 Base-Backbone interact. energy: -1.254 local terms energy: -161.883908 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.338 (S_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: 428 Temperature: 1.100000 Total energy: -465.633627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.633627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.067411 (E_RNA) where: Base-Base interactions energy: -311.972 where: short stacking energy: -130.065 Base-Backbone interact. energy: 0.197 local terms energy: -154.292538 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -434.123815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.123815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.699632 (E_RNA) where: Base-Base interactions energy: -286.025 where: short stacking energy: -124.571 Base-Backbone interact. energy: -0.079 local terms energy: -154.595385 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -432.422796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.422796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.200556 (E_RNA) where: Base-Base interactions energy: -298.965 where: short stacking energy: -122.328 Base-Backbone interact. energy: -0.975 local terms energy: -133.259913 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -405.997827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.997827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.728219 (E_RNA) where: Base-Base interactions energy: -274.997 where: short stacking energy: -122.988 Base-Backbone interact. energy: -0.231 local terms energy: -131.500738 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -369.232415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.232415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.659059 (E_RNA) where: Base-Base interactions energy: -237.249 where: short stacking energy: -105.598 Base-Backbone interact. energy: -0.663 local terms energy: -131.746502 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -27.857 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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -370.332666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.332666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.394108 (E_RNA) where: Base-Base interactions energy: -236.673 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.421 local terms energy: -133.300675 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -24.646 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: 429 Temperature: 0.900000 Total energy: -563.026486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.563400 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.365 local terms energy: -173.288004 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 5.537 (S_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: -503.686786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.686786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.774202 (E_RNA) where: Base-Base interactions energy: -346.649 where: short stacking energy: -148.828 Base-Backbone interact. energy: 0.484 local terms energy: -163.609733 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 6.087 (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: 429 Temperature: 1.000000 Total energy: -474.587201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.587201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.737363 (E_RNA) where: Base-Base interactions energy: -302.161 where: short stacking energy: -131.952 Base-Backbone interact. energy: -0.182 local terms energy: -172.394763 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -464.751408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.751408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.092940 (E_RNA) where: Base-Base interactions energy: -305.237 where: short stacking energy: -131.137 Base-Backbone interact. energy: -1.413 local terms energy: -158.442810 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -432.405187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.405187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.501585 (E_RNA) where: Base-Base interactions energy: -283.137 where: short stacking energy: -115.681 Base-Backbone interact. energy: -1.964 local terms energy: -147.399923 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -29.608 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: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -441.753668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.753668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.860266 (E_RNA) where: Base-Base interactions energy: -296.201 where: short stacking energy: -120.299 Base-Backbone interact. energy: -1.642 local terms energy: -144.017437 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -31.303 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: 429 Temperature: 1.200000 Total energy: -411.716314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.716314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.871335 (E_RNA) where: Base-Base interactions energy: -272.016 where: short stacking energy: -127.177 Base-Backbone interact. energy: 1.211 local terms energy: -148.066234 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 7.155 (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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -400.863338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.863338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.251719 (E_RNA) where: Base-Base interactions energy: -261.749 where: short stacking energy: -99.093 Base-Backbone interact. energy: -0.828 local terms energy: -138.674941 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -397.469652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.469652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.851568 (E_RNA) where: Base-Base interactions energy: -253.154 where: short stacking energy: -109.318 Base-Backbone interact. energy: -0.007 local terms energy: -144.690741 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -34.051 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -348.760741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.760741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.678303 (E_RNA) where: Base-Base interactions energy: -235.562 where: short stacking energy: -99.726 Base-Backbone interact. energy: 0.828 local terms energy: -114.943427 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -569.507567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222298 (E_RNA) where: Base-Base interactions energy: -393.114 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.357 local terms energy: -182.752194 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 6.715 (S_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: -520.820978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.820978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.939782 (E_RNA) where: Base-Base interactions energy: -345.814 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.370 local terms energy: -180.754984 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 6.119 (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: 430 Temperature: 1.000000 Total energy: -479.040786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.040786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.762872 (E_RNA) where: Base-Base interactions energy: -305.151 where: short stacking energy: -140.887 Base-Backbone interact. energy: -2.415 local terms energy: -172.196724 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -450.929008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.929008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.107044 (E_RNA) where: Base-Base interactions energy: -304.167 where: short stacking energy: -110.366 Base-Backbone interact. energy: -0.062 local terms energy: -146.878380 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -27.619 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: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -466.311972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.311972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.494146 (E_RNA) where: Base-Base interactions energy: -303.260 where: short stacking energy: -127.127 Base-Backbone interact. energy: -2.020 local terms energy: -161.214626 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -35.616 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: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -430.562262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.562262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.552839 (E_RNA) where: Base-Base interactions energy: -279.398 where: short stacking energy: -118.082 Base-Backbone interact. energy: 0.707 local terms energy: -152.862329 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 0.991 (S_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: 430 Temperature: 1.200000 Total energy: -427.165942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.165942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.438644 (E_RNA) where: Base-Base interactions energy: -280.211 where: short stacking energy: -123.033 Base-Backbone interact. energy: 0.864 local terms energy: -154.090859 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 6.273 (S_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: 430 Temperature: 1.250000 Total energy: -385.256713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.256713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.830630 (E_RNA) where: Base-Base interactions energy: -253.433 where: short stacking energy: -115.306 Base-Backbone interact. energy: -0.066 local terms energy: -133.331961 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -398.280030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.280030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.438824 (E_RNA) where: Base-Base interactions energy: -267.539 where: short stacking energy: -114.385 Base-Backbone interact. energy: 0.431 local terms energy: -131.331343 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -25.533 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: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -363.556326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.556326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.932903 (E_RNA) where: Base-Base interactions energy: -236.543 where: short stacking energy: -94.009 Base-Backbone interact. energy: -0.308 local terms energy: -127.081286 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -544.666683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.666683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.762809 (E_RNA) where: Base-Base interactions energy: -381.917 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.832 local terms energy: -168.013607 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 6.096 (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: 431 Temperature: 0.950000 Total energy: -513.855225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.855225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.899098 (E_RNA) where: Base-Base interactions energy: -361.804 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.386 local terms energy: -158.709039 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 7.044 (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: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -475.975121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.975121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.182502 (E_RNA) where: Base-Base interactions energy: -314.243 where: short stacking energy: -154.165 Base-Backbone interact. energy: -1.305 local terms energy: -160.634690 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -477.340717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.340717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.606806 (E_RNA) where: Base-Base interactions energy: -314.643 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.658 local terms energy: -162.305812 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -450.626939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.626939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.930251 (E_RNA) where: Base-Base interactions energy: -302.294 where: short stacking energy: -136.507 Base-Backbone interact. energy: -1.011 local terms energy: -147.625515 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -37.486 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: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -423.197867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.197867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.886561 (E_RNA) where: Base-Base interactions energy: -282.320 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.132 local terms energy: -146.434693 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 5.689 (S_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: 431 Temperature: 1.200000 Total energy: -430.784257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.784257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.943924 (E_RNA) where: Base-Base interactions energy: -290.261 where: short stacking energy: -122.331 Base-Backbone interact. energy: -0.397 local terms energy: -140.286114 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -27.830 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -399.771101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.771101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.968608 (E_RNA) where: Base-Base interactions energy: -258.583 where: short stacking energy: -110.727 Base-Backbone interact. energy: -0.965 local terms energy: -140.420729 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -34.908 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: 431 Temperature: 1.300000 Total energy: -384.446681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.446681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.329377 (E_RNA) where: Base-Base interactions energy: -251.261 where: short stacking energy: -105.852 Base-Backbone interact. energy: 0.280 local terms energy: -134.348198 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -393.208478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.208478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.305360 (E_RNA) where: Base-Base interactions energy: -252.316 where: short stacking energy: -110.917 Base-Backbone interact. energy: 0.320 local terms energy: -141.309211 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -26.820 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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -553.875264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.875264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.807871 (E_RNA) where: Base-Base interactions energy: -385.488 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.527 local terms energy: -174.792513 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 6.933 (S_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: 432 Temperature: 0.950000 Total energy: -523.410488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.410488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.700452 (E_RNA) where: Base-Base interactions energy: -361.026 where: short stacking energy: -150.109 Base-Backbone interact. energy: 0.218 local terms energy: -168.892052 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 6.290 (S_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: 432 Temperature: 1.000000 Total energy: -483.491567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.491567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.100248 (E_RNA) where: Base-Base interactions energy: -319.420 where: short stacking energy: -158.282 Base-Backbone interact. energy: 0.420 local terms energy: -165.100148 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -451.258386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.258386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.121792 (E_RNA) where: Base-Base interactions energy: -300.445 where: short stacking energy: -136.758 Base-Backbone interact. energy: -0.124 local terms energy: -151.552564 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -464.593066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.593066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.856353 (E_RNA) where: Base-Base interactions energy: -311.634 where: short stacking energy: -116.913 Base-Backbone interact. energy: -0.635 local terms energy: -152.587597 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -31.526 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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -430.059015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.059015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.192291 (E_RNA) where: Base-Base interactions energy: -285.086 where: short stacking energy: -128.264 Base-Backbone interact. energy: 0.048 local terms energy: -150.154236 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 5.133 (S_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: 432 Temperature: 1.200000 Total energy: -403.643047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.643047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.977396 (E_RNA) where: Base-Base interactions energy: -263.438 where: short stacking energy: -112.791 Base-Backbone interact. energy: 0.464 local terms energy: -141.002752 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -407.395348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.395348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.067063 (E_RNA) where: Base-Base interactions energy: -274.396 where: short stacking energy: -108.189 Base-Backbone interact. energy: -0.517 local terms energy: -133.153544 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -397.807164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.807164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.524367 (E_RNA) where: Base-Base interactions energy: -259.458 where: short stacking energy: -107.805 Base-Backbone interact. energy: 0.667 local terms energy: -139.733394 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -36.267 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -358.318433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.318433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.129175 (E_RNA) where: Base-Base interactions energy: -249.935 where: short stacking energy: -108.478 Base-Backbone interact. energy: 0.859 local terms energy: -110.053345 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -573.088569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.088569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.990576 (E_RNA) where: Base-Base interactions energy: -396.620 where: short stacking energy: -161.690 Base-Backbone interact. energy: 0.513 local terms energy: -182.883950 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 5.902 (S_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: -511.463150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.463150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.470123 (E_RNA) where: Base-Base interactions energy: -349.299 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.063 local terms energy: -168.107723 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 6.007 (S_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: 433 Temperature: 1.000000 Total energy: -489.350353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.350353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.612116 (E_RNA) where: Base-Base interactions energy: -329.080 where: short stacking energy: -146.827 Base-Backbone interact. energy: 0.362 local terms energy: -160.894025 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -448.438994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.438994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.279318 (E_RNA) where: Base-Base interactions energy: -293.388 where: short stacking energy: -127.790 Base-Backbone interact. energy: -0.938 local terms energy: -155.953883 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -477.616246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.616246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.876460 (E_RNA) where: Base-Base interactions energy: -323.884 where: short stacking energy: -137.087 Base-Backbone interact. energy: -0.972 local terms energy: -153.020934 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -35.122 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -426.108896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.108896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.395737 (E_RNA) where: Base-Base interactions energy: -287.944 where: short stacking energy: -124.054 Base-Backbone interact. energy: -1.907 local terms energy: -137.545506 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 1.287 (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: 433 Temperature: 1.200000 Total energy: -416.168768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.168768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.592147 (E_RNA) where: Base-Base interactions energy: -274.137 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.652 local terms energy: -151.803564 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 10.423 (S_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: 433 Temperature: 1.250000 Total energy: -403.159613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.159613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.508383 (E_RNA) where: Base-Base interactions energy: -252.811 where: short stacking energy: -108.935 Base-Backbone interact. energy: -0.159 local terms energy: -150.538486 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -27.712 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: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -405.090842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.090842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.508392 (E_RNA) where: Base-Base interactions energy: -288.307 where: short stacking energy: -120.427 Base-Backbone interact. energy: 0.010 local terms energy: -117.211438 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -357.644836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.644836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.211786 (E_RNA) where: Base-Base interactions energy: -237.744 where: short stacking energy: -104.523 Base-Backbone interact. energy: -0.280 local terms energy: -120.188045 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -564.428519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.428519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542579 (E_RNA) where: Base-Base interactions energy: -392.252 where: short stacking energy: -156.136 Base-Backbone interact. energy: -1.211 local terms energy: -179.079887 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 8.114 (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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -510.956377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.956377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.847377 (E_RNA) where: Base-Base interactions energy: -355.613 where: short stacking energy: -156.929 Base-Backbone interact. energy: 0.162 local terms energy: -161.396372 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -484.630409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.630409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.969016 (E_RNA) where: Base-Base interactions energy: -334.463 where: short stacking energy: -136.682 Base-Backbone interact. energy: -0.070 local terms energy: -150.436896 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -39.544 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -449.010959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.010959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.627108 (E_RNA) where: Base-Base interactions energy: -304.443 where: short stacking energy: -128.089 Base-Backbone interact. energy: -0.759 local terms energy: -144.425739 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -493.284423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.284423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.654620 (E_RNA) where: Base-Base interactions energy: -339.000 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.900 local terms energy: -153.754634 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -431.926227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.926227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.080001 (E_RNA) where: Base-Base interactions energy: -282.890 where: short stacking energy: -123.568 Base-Backbone interact. energy: -0.328 local terms energy: -148.862333 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -33.444 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: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -426.253870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.253870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.809579 (E_RNA) where: Base-Base interactions energy: -289.113 where: short stacking energy: -125.400 Base-Backbone interact. energy: 0.093 local terms energy: -142.789424 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 5.556 (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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -394.530933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.530933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.849922 (E_RNA) where: Base-Base interactions energy: -254.891 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.815 local terms energy: -139.143467 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -24.380 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: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -407.278563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.278563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.431904 (E_RNA) where: Base-Base interactions energy: -283.135 where: short stacking energy: -118.688 Base-Backbone interact. energy: -0.911 local terms energy: -123.386234 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -28.001 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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -376.800379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.800379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.186379 (E_RNA) where: Base-Base interactions energy: -258.045 where: short stacking energy: -101.692 Base-Backbone interact. energy: -0.727 local terms energy: -118.414060 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -24.611 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: 435 Temperature: 0.900000 Total energy: -563.579703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.579703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470730 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.854 local terms energy: -165.218985 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 8.891 (S_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: 435 Temperature: 0.950000 Total energy: -516.791187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.791187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.760548 (E_RNA) where: Base-Base interactions energy: -354.693 where: short stacking energy: -160.884 Base-Backbone interact. energy: 2.599 local terms energy: -170.666770 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -483.949469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.949469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.952060 (E_RNA) where: Base-Base interactions energy: -322.939 where: short stacking energy: -142.548 Base-Backbone interact. energy: -2.227 local terms energy: -158.786429 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -37.687 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: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -496.510098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.510098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.777605 (E_RNA) where: Base-Base interactions energy: -334.063 where: short stacking energy: -145.228 Base-Backbone interact. energy: -0.817 local terms energy: -161.897686 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -444.735383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.735383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.873799 (E_RNA) where: Base-Base interactions energy: -294.707 where: short stacking energy: -125.651 Base-Backbone interact. energy: -0.264 local terms energy: -150.903337 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -442.923299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.923299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.247537 (E_RNA) where: Base-Base interactions energy: -282.001 where: short stacking energy: -126.441 Base-Backbone interact. energy: -0.344 local terms energy: -166.902147 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -414.103526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.103526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.438553 (E_RNA) where: Base-Base interactions energy: -258.205 where: short stacking energy: -104.880 Base-Backbone interact. energy: -1.367 local terms energy: -154.866024 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -21.512 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: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -402.318410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.318410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.060425 (E_RNA) where: Base-Base interactions energy: -259.429 where: short stacking energy: -116.982 Base-Backbone interact. energy: -0.455 local terms energy: -145.176627 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 2.742 (S_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: 435 Temperature: 1.300000 Total energy: -391.890471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.890471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.888167 (E_RNA) where: Base-Base interactions energy: -256.286 where: short stacking energy: -110.441 Base-Backbone interact. energy: 1.871 local terms energy: -138.472908 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.998 (S_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: 435 Temperature: 1.350000 Total energy: -377.681613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.681613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.320105 (E_RNA) where: Base-Base interactions energy: -257.675 where: short stacking energy: -99.192 Base-Backbone interact. energy: -0.023 local terms energy: -120.621612 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -564.817646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.103261 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -168.340 Base-Backbone interact. energy: 0.036 local terms energy: -177.348359 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 7.286 (S_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: 436 Temperature: 0.950000 Total energy: -504.624828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.624828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.847186 (E_RNA) where: Base-Base interactions energy: -337.039 where: short stacking energy: -145.634 Base-Backbone interact. energy: -1.034 local terms energy: -171.774188 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -496.155449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.155449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.451422 (E_RNA) where: Base-Base interactions energy: -327.977 where: short stacking energy: -137.051 Base-Backbone interact. energy: -1.121 local terms energy: -167.353060 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -38.880 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: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -487.766944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.766944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.030760 (E_RNA) where: Base-Base interactions energy: -326.349 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.104 local terms energy: -161.578201 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -464.485998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.485998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.642692 (E_RNA) where: Base-Base interactions energy: -312.604 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.432 local terms energy: -158.606140 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -430.898398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.898398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.178488 (E_RNA) where: Base-Base interactions energy: -286.439 where: short stacking energy: -126.757 Base-Backbone interact. energy: -0.879 local terms energy: -143.860620 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -424.117865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.117865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.565332 (E_RNA) where: Base-Base interactions energy: -276.126 where: short stacking energy: -116.739 Base-Backbone interact. energy: 0.141 local terms energy: -151.580682 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -410.873992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.873992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.448563 (E_RNA) where: Base-Base interactions energy: -264.482 where: short stacking energy: -124.534 Base-Backbone interact. energy: -0.133 local terms energy: -146.834077 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -376.154353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.154353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.692969 (E_RNA) where: Base-Base interactions energy: -257.252 where: short stacking energy: -97.640 Base-Backbone interact. energy: -0.827 local terms energy: -118.613923 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -392.210643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.210643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.508896 (E_RNA) where: Base-Base interactions energy: -276.303 where: short stacking energy: -110.443 Base-Backbone interact. energy: -0.320 local terms energy: -115.885532 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -566.923755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.923755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.313926 (E_RNA) where: Base-Base interactions energy: -398.900 where: short stacking energy: -164.786 Base-Backbone interact. energy: 0.357 local terms energy: -174.770634 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 6.390 (S_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: 437 Temperature: 0.950000 Total energy: -519.692828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.692828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.266986 (E_RNA) where: Base-Base interactions energy: -358.992 where: short stacking energy: -156.386 Base-Backbone interact. energy: 1.504 local terms energy: -167.779181 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -40.720 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: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -478.273426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.273426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.473556 (E_RNA) where: Base-Base interactions energy: -327.486 where: short stacking energy: -137.013 Base-Backbone interact. energy: -1.158 local terms energy: -149.829388 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -481.750053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.750053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.377978 (E_RNA) where: Base-Base interactions energy: -315.700 where: short stacking energy: -135.577 Base-Backbone interact. energy: -1.147 local terms energy: -165.531642 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -448.299342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.299342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.108297 (E_RNA) where: Base-Base interactions energy: -294.632 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.959 local terms energy: -158.517978 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -40.492 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: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -428.940639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.940639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.016556 (E_RNA) where: Base-Base interactions energy: -287.097 where: short stacking energy: -118.236 Base-Backbone interact. energy: -1.597 local terms energy: -140.322661 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -26.274 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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -422.630751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.630751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.755052 (E_RNA) where: Base-Base interactions energy: -293.857 where: short stacking energy: -116.139 Base-Backbone interact. energy: 0.920 local terms energy: -129.817828 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -23.237 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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -405.406037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.406037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.989226 (E_RNA) where: Base-Base interactions energy: -268.704 where: short stacking energy: -123.564 Base-Backbone interact. energy: -0.584 local terms energy: -136.701072 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -30.280 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: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -388.728900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.728900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.880403 (E_RNA) where: Base-Base interactions energy: -260.046 where: short stacking energy: -99.896 Base-Backbone interact. energy: 1.292 local terms energy: -130.126019 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -370.136555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.136555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.093343 (E_RNA) where: Base-Base interactions energy: -265.274 where: short stacking energy: -103.164 Base-Backbone interact. energy: -0.414 local terms energy: -105.405627 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -581.330785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.234546 (E_RNA) where: Base-Base interactions energy: -399.259 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.318 local terms energy: -187.657393 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 5.904 (S_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: 438 Temperature: 0.950000 Total energy: -509.076521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.076521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.426506 (E_RNA) where: Base-Base interactions energy: -347.917 where: short stacking energy: -149.999 Base-Backbone interact. energy: 0.765 local terms energy: -167.274920 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -518.697371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.697371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.871604 (E_RNA) where: Base-Base interactions energy: -352.963 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.616 local terms energy: -165.292276 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -44.602 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: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -444.256831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.256831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.792405 (E_RNA) where: Base-Base interactions energy: -289.646 where: short stacking energy: -119.598 Base-Backbone interact. energy: -0.331 local terms energy: -154.815280 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -454.559278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.559278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.231180 (E_RNA) where: Base-Base interactions energy: -296.238 where: short stacking energy: -128.715 Base-Backbone interact. energy: -0.327 local terms energy: -163.666588 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -437.410534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.410534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.034423 (E_RNA) where: Base-Base interactions energy: -285.464 where: short stacking energy: -121.519 Base-Backbone interact. energy: -0.384 local terms energy: -152.186639 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -421.803422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.803422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.156915 (E_RNA) where: Base-Base interactions energy: -278.238 where: short stacking energy: -124.789 Base-Backbone interact. energy: 2.053 local terms energy: -145.971765 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -408.759668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.759668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.074565 (E_RNA) where: Base-Base interactions energy: -273.457 where: short stacking energy: -112.709 Base-Backbone interact. energy: 0.357 local terms energy: -135.974417 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -23.631 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: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -388.770486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.770486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.298931 (E_RNA) where: Base-Base interactions energy: -249.395 where: short stacking energy: -103.929 Base-Backbone interact. energy: 0.899 local terms energy: -140.803307 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -21.137 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: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -370.350914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.350914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.929895 (E_RNA) where: Base-Base interactions energy: -245.186 where: short stacking energy: -102.555 Base-Backbone interact. energy: -0.317 local terms energy: -125.426574 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -568.249860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.249860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.015791 (E_RNA) where: Base-Base interactions energy: -391.170 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.320 local terms energy: -182.525982 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 5.766 (S_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: 439 Temperature: 0.950000 Total energy: -536.399691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.399691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.565680 (E_RNA) where: Base-Base interactions energy: -371.140 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.354 local terms energy: -165.071400 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -43.130 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: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -504.216765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.216765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.002816 (E_RNA) where: Base-Base interactions energy: -335.019 where: short stacking energy: -148.045 Base-Backbone interact. energy: 1.274 local terms energy: -177.257852 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 6.786 (S_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: 439 Temperature: 1.050000 Total energy: -478.802523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.802523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.926997 (E_RNA) where: Base-Base interactions energy: -311.729 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.441 local terms energy: -172.757063 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 6.124 (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: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -455.898957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.898957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.397684 (E_RNA) where: Base-Base interactions energy: -300.471 where: short stacking energy: -145.187 Base-Backbone interact. energy: 0.020 local terms energy: -155.946344 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -427.461835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.461835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.660369 (E_RNA) where: Base-Base interactions energy: -282.264 where: short stacking energy: -123.638 Base-Backbone interact. energy: -1.990 local terms energy: -143.406720 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -27.523 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: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -416.826178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.826178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.303233 (E_RNA) where: Base-Base interactions energy: -275.569 where: short stacking energy: -114.015 Base-Backbone interact. energy: 0.112 local terms energy: -141.846438 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -413.939531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.939531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.455047 (E_RNA) where: Base-Base interactions energy: -264.268 where: short stacking energy: -108.495 Base-Backbone interact. energy: -0.599 local terms energy: -149.587884 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -400.831342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.831342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.284621 (E_RNA) where: Base-Base interactions energy: -271.822 where: short stacking energy: -118.422 Base-Backbone interact. energy: -0.685 local terms energy: -128.777512 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -27.736 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -370.162764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.162764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.518401 (E_RNA) where: Base-Base interactions energy: -239.543 where: short stacking energy: -104.066 Base-Backbone interact. energy: -1.475 local terms energy: -129.500331 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -26.032 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: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -564.171662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.171662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583177 (E_RNA) where: Base-Base interactions energy: -389.196 where: short stacking energy: -162.283 Base-Backbone interact. energy: 4.380 local terms energy: -185.766895 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -513.547025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.547025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.969377 (E_RNA) where: Base-Base interactions energy: -343.150 where: short stacking energy: -141.680 Base-Backbone interact. energy: -1.505 local terms energy: -169.314664 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -478.320603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.320603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.299939 (E_RNA) where: Base-Base interactions energy: -322.448 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.503 local terms energy: -161.349886 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -498.213261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.213261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.121927 (E_RNA) where: Base-Base interactions energy: -348.505 where: short stacking energy: -151.437 Base-Backbone interact. energy: 0.263 local terms energy: -155.880580 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 5.909 (S_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: 440 Temperature: 1.100000 Total energy: -440.156904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.156904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.488673 (E_RNA) where: Base-Base interactions energy: -299.018 where: short stacking energy: -125.594 Base-Backbone interact. energy: 1.674 local terms energy: -143.144494 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -21.946 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: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -439.771295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.771295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.887418 (E_RNA) where: Base-Base interactions energy: -293.258 where: short stacking energy: -122.229 Base-Backbone interact. energy: -0.910 local terms energy: -145.719188 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -31.761 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: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -425.802468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.802468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.819220 (E_RNA) where: Base-Base interactions energy: -276.402 where: short stacking energy: -109.758 Base-Backbone interact. energy: 2.095 local terms energy: -151.511838 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -31.227 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: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -389.984843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.984843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.564347 (E_RNA) where: Base-Base interactions energy: -251.629 where: short stacking energy: -109.393 Base-Backbone interact. energy: -0.375 local terms energy: -138.560117 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -372.865995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.865995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.524885 (E_RNA) where: Base-Base interactions energy: -254.539 where: short stacking energy: -113.228 Base-Backbone interact. energy: 0.459 local terms energy: -119.445364 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -375.433137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.433137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.199841 (E_RNA) where: Base-Base interactions energy: -250.704 where: short stacking energy: -99.779 Base-Backbone interact. energy: 0.715 local terms energy: -128.210999 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -570.638052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.638052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.331421 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -162.139 Base-Backbone interact. energy: -1.255 local terms energy: -176.963567 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 6.693 (S_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: 441 Temperature: 0.950000 Total energy: -496.141475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.141475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.886209 (E_RNA) where: Base-Base interactions energy: -328.906 where: short stacking energy: -149.201 Base-Backbone interact. energy: -1.707 local terms energy: -171.273090 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 5.745 (S_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: 441 Temperature: 1.000000 Total energy: -508.757549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.757549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.131016 (E_RNA) where: Base-Base interactions energy: -336.034 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.576 local terms energy: -172.520810 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -494.328549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.328549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.198550 (E_RNA) where: Base-Base interactions energy: -328.070 where: short stacking energy: -142.781 Base-Backbone interact. energy: 0.297 local terms energy: -171.424910 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 4.870 (S_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: 441 Temperature: 1.100000 Total energy: -454.466247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.466247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.334875 (E_RNA) where: Base-Base interactions energy: -301.017 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.894 local terms energy: -153.424153 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -437.624558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.624558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.974424 (E_RNA) where: Base-Base interactions energy: -292.456 where: short stacking energy: -126.045 Base-Backbone interact. energy: 1.825 local terms energy: -147.343702 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -25.093 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: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -409.016542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.016542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.556373 (E_RNA) where: Base-Base interactions energy: -260.659 where: short stacking energy: -112.897 Base-Backbone interact. energy: -0.588 local terms energy: -148.309125 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -397.273645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.273645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.865182 (E_RNA) where: Base-Base interactions energy: -264.656 where: short stacking energy: -123.057 Base-Backbone interact. energy: -2.735 local terms energy: -130.474142 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -393.433165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.433165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.720338 (E_RNA) where: Base-Base interactions energy: -257.726 where: short stacking energy: -113.519 Base-Backbone interact. energy: 2.265 local terms energy: -138.259164 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -29.808 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: 441 Temperature: 1.350000 Total energy: -373.349548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.349548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.824217 (E_RNA) where: Base-Base interactions energy: -246.595 where: short stacking energy: -106.215 Base-Backbone interact. energy: 0.930 local terms energy: -128.159322 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -22.124 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: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -567.876182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.876182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.039354 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -158.333 Base-Backbone interact. energy: 0.843 local terms energy: -176.935977 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 6.163 (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: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -487.825400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.825400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.049183 (E_RNA) where: Base-Base interactions energy: -318.084 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.096 local terms energy: -175.869257 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -519.692371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.692371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.871342 (E_RNA) where: Base-Base interactions energy: -348.384 where: short stacking energy: -143.838 Base-Backbone interact. energy: -1.151 local terms energy: -170.336597 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -43.132 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: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -488.605780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.605780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.550521 (E_RNA) where: Base-Base interactions energy: -332.103 where: short stacking energy: -149.686 Base-Backbone interact. energy: 0.911 local terms energy: -163.358540 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 5.945 (S_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: 442 Temperature: 1.100000 Total energy: -453.823509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.823509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.043000 (E_RNA) where: Base-Base interactions energy: -307.404 where: short stacking energy: -138.395 Base-Backbone interact. energy: -0.430 local terms energy: -146.209781 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -32.425 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: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -441.730491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.730491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.124721 (E_RNA) where: Base-Base interactions energy: -294.741 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.422 local terms energy: -147.805857 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -423.096805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.096805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.388611 (E_RNA) where: Base-Base interactions energy: -274.146 where: short stacking energy: -121.005 Base-Backbone interact. energy: -0.570 local terms energy: -149.672514 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -401.597497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.597497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.114443 (E_RNA) where: Base-Base interactions energy: -258.489 where: short stacking energy: -109.473 Base-Backbone interact. energy: -0.484 local terms energy: -143.142006 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -26.692 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: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -385.912174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.912174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.348885 (E_RNA) where: Base-Base interactions energy: -246.255 where: short stacking energy: -107.425 Base-Backbone interact. energy: -0.036 local terms energy: -140.057851 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -427.868220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.868220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.394209 (E_RNA) where: Base-Base interactions energy: -281.396 where: short stacking energy: -126.522 Base-Backbone interact. energy: -0.709 local terms energy: -146.289049 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -562.179715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.179715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.789184 (E_RNA) where: Base-Base interactions energy: -391.133 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.434 local terms energy: -176.222499 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 5.609 (S_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: 443 Temperature: 0.950000 Total energy: -539.882736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.033520 (E_RNA) where: Base-Base interactions energy: -367.867 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.771 local terms energy: -171.395420 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -44.563 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: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -481.205928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.205928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.536487 (E_RNA) where: Base-Base interactions energy: -325.394 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.263 local terms energy: -161.880280 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -486.178758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.178758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.274241 (E_RNA) where: Base-Base interactions energy: -336.404 where: short stacking energy: -141.641 Base-Backbone interact. energy: 0.288 local terms energy: -157.158173 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -467.922348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.922348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.881701 (E_RNA) where: Base-Base interactions energy: -311.078 where: short stacking energy: -141.493 Base-Backbone interact. energy: -1.091 local terms energy: -156.712911 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -428.005829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.005829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.586900 (E_RNA) where: Base-Base interactions energy: -289.377 where: short stacking energy: -131.375 Base-Backbone interact. energy: 0.980 local terms energy: -140.189485 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -29.342 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: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -421.418174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.418174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.615888 (E_RNA) where: Base-Base interactions energy: -276.726 where: short stacking energy: -111.962 Base-Backbone interact. energy: -0.507 local terms energy: -144.383631 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -33.824 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: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -380.066142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.066142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.232556 (E_RNA) where: Base-Base interactions energy: -255.874 where: short stacking energy: -99.622 Base-Backbone interact. energy: -0.611 local terms energy: -123.747927 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -21.698 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: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -420.775803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.775803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.985336 (E_RNA) where: Base-Base interactions energy: -283.122 where: short stacking energy: -129.564 Base-Backbone interact. energy: 3.043 local terms energy: -140.906427 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -33.667 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: 443 Temperature: 1.350000 Total energy: -387.049858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.049858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.650209 (E_RNA) where: Base-Base interactions energy: -265.548 where: short stacking energy: -116.749 Base-Backbone interact. energy: -0.217 local terms energy: -121.885345 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -558.739057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.739057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.896987 (E_RNA) where: Base-Base interactions energy: -391.045 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.494 local terms energy: -173.357601 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 6.158 (S_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: 444 Temperature: 0.950000 Total energy: -518.099892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.099892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.257129 (E_RNA) where: Base-Base interactions energy: -354.352 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.575 local terms energy: -163.330179 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -46.406 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: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -490.757367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.757367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.057771 (E_RNA) where: Base-Base interactions energy: -340.533 where: short stacking energy: -145.290 Base-Backbone interact. energy: 0.890 local terms energy: -157.415379 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 6.300 (S_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: 444 Temperature: 1.050000 Total energy: -462.826621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.826621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.387171 (E_RNA) where: Base-Base interactions energy: -305.274 where: short stacking energy: -143.589 Base-Backbone interact. energy: 2.668 local terms energy: -165.780513 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 5.561 (S_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: 444 Temperature: 1.100000 Total energy: -447.544532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.544532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.683660 (E_RNA) where: Base-Base interactions energy: -309.650 where: short stacking energy: -135.287 Base-Backbone interact. energy: -0.646 local terms energy: -137.387004 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -30.731 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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -457.637099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.637099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.120463 (E_RNA) where: Base-Base interactions energy: -295.711 where: short stacking energy: -126.545 Base-Backbone interact. energy: 3.234 local terms energy: -165.643735 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -408.035186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.035186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.350890 (E_RNA) where: Base-Base interactions energy: -259.177 where: short stacking energy: -106.787 Base-Backbone interact. energy: -0.403 local terms energy: -148.770795 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -29.489 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: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -406.926538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.926538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.679892 (E_RNA) where: Base-Base interactions energy: -271.840 where: short stacking energy: -119.327 Base-Backbone interact. energy: -0.004 local terms energy: -135.835896 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -395.758721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.758721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.092348 (E_RNA) where: Base-Base interactions energy: -249.651 where: short stacking energy: -97.409 Base-Backbone interact. energy: -0.571 local terms energy: -145.870516 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -28.853 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: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -377.043940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.043940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.470727 (E_RNA) where: Base-Base interactions energy: -249.096 where: short stacking energy: -102.915 Base-Backbone interact. energy: -1.054 local terms energy: -127.321182 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -29.367 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: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -571.866372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.866372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.920757 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.347 local terms energy: -165.444574 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 6.054 (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: 445 Temperature: 0.950000 Total energy: -527.212146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.212146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.285733 (E_RNA) where: Base-Base interactions energy: -345.321 where: short stacking energy: -156.738 Base-Backbone interact. energy: 0.886 local terms energy: -182.850809 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.108 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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -502.147755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.147755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.493080 (E_RNA) where: Base-Base interactions energy: -343.466 where: short stacking energy: -134.309 Base-Backbone interact. energy: 1.473 local terms energy: -165.500467 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -469.909208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.909208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.935723 (E_RNA) where: Base-Base interactions energy: -313.549 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.373 local terms energy: -162.012845 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 6.027 (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: 445 Temperature: 1.100000 Total energy: -450.426890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.426890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.720038 (E_RNA) where: Base-Base interactions energy: -298.339 where: short stacking energy: -133.514 Base-Backbone interact. energy: -0.516 local terms energy: -151.864296 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -430.252014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.252014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.372077 (E_RNA) where: Base-Base interactions energy: -274.776 where: short stacking energy: -117.962 Base-Backbone interact. energy: -0.110 local terms energy: -155.485942 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -29.008 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: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -422.008133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.008133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.144365 (E_RNA) where: Base-Base interactions energy: -283.525 where: short stacking energy: -112.483 Base-Backbone interact. energy: 0.047 local terms energy: -138.666109 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -25.368 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: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -399.718584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.718584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.714710 (E_RNA) where: Base-Base interactions energy: -266.503 where: short stacking energy: -121.976 Base-Backbone interact. energy: -0.414 local terms energy: -134.797778 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 1.996 (S_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: 445 Temperature: 1.300000 Total energy: -392.422980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.422980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.740370 (E_RNA) where: Base-Base interactions energy: -262.392 where: short stacking energy: -102.020 Base-Backbone interact. energy: -0.597 local terms energy: -129.751884 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -382.375736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.375736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.749153 (E_RNA) where: Base-Base interactions energy: -270.125 where: short stacking energy: -123.083 Base-Backbone interact. energy: -0.754 local terms energy: -111.870415 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -582.889664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.889664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708254 (E_RNA) where: Base-Base interactions energy: -395.289 where: short stacking energy: -167.069 Base-Backbone interact. energy: -1.137 local terms energy: -192.281878 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 5.819 (S_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: 446 Temperature: 0.950000 Total energy: -533.470519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.470519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.616793 (E_RNA) where: Base-Base interactions energy: -360.988 where: short stacking energy: -160.945 Base-Backbone interact. energy: -1.011 local terms energy: -171.617799 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -45.716 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: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -508.537641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.537641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.852623 (E_RNA) where: Base-Base interactions energy: -352.917 where: short stacking energy: -140.349 Base-Backbone interact. energy: 1.587 local terms energy: -163.523040 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -474.380064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.380064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.912050 (E_RNA) where: Base-Base interactions energy: -302.609 where: short stacking energy: -142.482 Base-Backbone interact. energy: 0.356 local terms energy: -176.659022 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 4.532 (S_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: 446 Temperature: 1.100000 Total energy: -459.020744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.020744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.664419 (E_RNA) where: Base-Base interactions energy: -313.546 where: short stacking energy: -123.468 Base-Backbone interact. energy: 0.426 local terms energy: -146.544600 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -436.580640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.580640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.901556 (E_RNA) where: Base-Base interactions energy: -285.980 where: short stacking energy: -125.431 Base-Backbone interact. energy: -0.416 local terms energy: -150.505985 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -31.621 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: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -427.874100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.874100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.088172 (E_RNA) where: Base-Base interactions energy: -272.846 where: short stacking energy: -128.588 Base-Backbone interact. energy: -0.556 local terms energy: -155.685722 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -408.701862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.701862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.272189 (E_RNA) where: Base-Base interactions energy: -271.887 where: short stacking energy: -106.311 Base-Backbone interact. energy: 0.271 local terms energy: -137.656318 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -396.511679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.511679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.948464 (E_RNA) where: Base-Base interactions energy: -274.549 where: short stacking energy: -116.919 Base-Backbone interact. energy: 2.501 local terms energy: -124.900513 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -21.471 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: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -378.803332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.803332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.067251 (E_RNA) where: Base-Base interactions energy: -248.969 where: short stacking energy: -102.215 Base-Backbone interact. energy: -0.134 local terms energy: -129.963775 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -544.811903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.811903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517854 (E_RNA) where: Base-Base interactions energy: -373.822 where: short stacking energy: -142.861 Base-Backbone interact. energy: -1.543 local terms energy: -175.153010 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 5.706 (S_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: 447 Temperature: 0.950000 Total energy: -528.784864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.784864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.021720 (E_RNA) where: Base-Base interactions energy: -363.660 where: short stacking energy: -156.935 Base-Backbone interact. energy: -1.521 local terms energy: -163.840952 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -38.489 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: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -508.712102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.712102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.934197 (E_RNA) where: Base-Base interactions energy: -345.412 where: short stacking energy: -136.361 Base-Backbone interact. energy: -0.031 local terms energy: -169.491012 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 6.222 (S_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: 447 Temperature: 1.050000 Total energy: -468.910041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.910041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.942874 (E_RNA) where: Base-Base interactions energy: -317.564 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.254 local terms energy: -156.124930 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 5.033 (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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -459.147854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.147854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.753994 (E_RNA) where: Base-Base interactions energy: -301.679 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.409 local terms energy: -157.665250 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -431.814233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.814233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.275277 (E_RNA) where: Base-Base interactions energy: -274.815 where: short stacking energy: -114.529 Base-Backbone interact. energy: -1.153 local terms energy: -156.307186 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -32.651 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -426.468620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.468620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.663322 (E_RNA) where: Base-Base interactions energy: -289.373 where: short stacking energy: -128.307 Base-Backbone interact. energy: 1.207 local terms energy: -138.496418 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -27.961 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -400.912260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.912260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.504855 (E_RNA) where: Base-Base interactions energy: -281.398 where: short stacking energy: -121.615 Base-Backbone interact. energy: -0.077 local terms energy: -120.029148 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -392.053559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.053559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.261785 (E_RNA) where: Base-Base interactions energy: -266.266 where: short stacking energy: -103.898 Base-Backbone interact. energy: 0.254 local terms energy: -126.249955 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -18.921 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: 447 Temperature: 1.350000 Total energy: -370.593857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.593857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.368498 (E_RNA) where: Base-Base interactions energy: -248.740 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.975 local terms energy: -121.653200 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -540.930475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.930475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.694965 (E_RNA) where: Base-Base interactions energy: -380.985 where: short stacking energy: -168.484 Base-Backbone interact. energy: -2.723 local terms energy: -162.986079 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -536.798667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.798667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.873507 (E_RNA) where: Base-Base interactions energy: -369.665 where: short stacking energy: -147.758 Base-Backbone interact. energy: -1.229 local terms energy: -165.979267 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -41.986 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: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -505.427763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.427763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.683783 (E_RNA) where: Base-Base interactions energy: -339.311 where: short stacking energy: -151.006 Base-Backbone interact. energy: 0.402 local terms energy: -173.774755 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 7.256 (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: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -481.610280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.610280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.721502 (E_RNA) where: Base-Base interactions energy: -328.182 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.828 local terms energy: -158.711783 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 6.111 (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: 448 Temperature: 1.100000 Total energy: -432.698909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.698909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.167816 (E_RNA) where: Base-Base interactions energy: -279.494 where: short stacking energy: -119.907 Base-Backbone interact. energy: -1.020 local terms energy: -152.652911 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -24.865 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: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -433.715719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.715719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.289009 (E_RNA) where: Base-Base interactions energy: -299.127 where: short stacking energy: -125.594 Base-Backbone interact. energy: -0.214 local terms energy: -134.947694 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -433.385837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.385837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.785927 (E_RNA) where: Base-Base interactions energy: -278.094 where: short stacking energy: -114.918 Base-Backbone interact. energy: -0.372 local terms energy: -155.320406 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -28.336 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: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -416.175953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.175953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.535491 (E_RNA) where: Base-Base interactions energy: -274.080 where: short stacking energy: -127.585 Base-Backbone interact. energy: -0.775 local terms energy: -141.679981 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -404.222502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.222502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.522172 (E_RNA) where: Base-Base interactions energy: -272.854 where: short stacking energy: -108.931 Base-Backbone interact. energy: 1.270 local terms energy: -132.938707 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -377.634902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.634902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.052291 (E_RNA) where: Base-Base interactions energy: -244.248 where: short stacking energy: -104.107 Base-Backbone interact. energy: -0.736 local terms energy: -133.068053 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -26.715 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: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -548.033014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.033014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656644 (E_RNA) where: Base-Base interactions energy: -370.628 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.810 local terms energy: -183.218850 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 6.624 (S_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: 449 Temperature: 0.950000 Total energy: -535.452328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.452328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.494000 (E_RNA) where: Base-Base interactions energy: -369.368 where: short stacking energy: -151.033 Base-Backbone interact. energy: -1.259 local terms energy: -164.867312 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -44.727 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: 449 Temperature: 1.000000 Total energy: -505.336154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.336154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.756025 (E_RNA) where: Base-Base interactions energy: -349.009 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.311 local terms energy: -162.436711 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -474.385481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.385481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.275545 (E_RNA) where: Base-Base interactions energy: -318.285 where: short stacking energy: -143.461 Base-Backbone interact. energy: -0.477 local terms energy: -160.512903 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -456.217168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.217168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.929396 (E_RNA) where: Base-Base interactions energy: -305.276 where: short stacking energy: -133.479 Base-Backbone interact. energy: -1.057 local terms energy: -150.595723 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -40.217 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: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -437.095278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.095278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.322865 (E_RNA) where: Base-Base interactions energy: -286.356 where: short stacking energy: -128.234 Base-Backbone interact. energy: 0.558 local terms energy: -151.524993 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -33.911 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: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -448.080380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.080380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.420316 (E_RNA) where: Base-Base interactions energy: -315.993 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.603 local terms energy: -131.823859 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -30.441 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -403.516249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.516249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.678520 (E_RNA) where: Base-Base interactions energy: -264.151 where: short stacking energy: -112.774 Base-Backbone interact. energy: 1.487 local terms energy: -141.013753 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -27.272 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: 449 Temperature: 1.300000 Total energy: -375.037384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.037384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.609840 (E_RNA) where: Base-Base interactions energy: -245.540 where: short stacking energy: -111.468 Base-Backbone interact. energy: -0.376 local terms energy: -129.694201 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -26.130 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: 449 Temperature: 1.350000 Total energy: -374.977545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.977545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.256094 (E_RNA) where: Base-Base interactions energy: -258.380 where: short stacking energy: -99.039 Base-Backbone interact. energy: 2.577 local terms energy: -119.453522 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -20.101 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -547.185458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.185458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.575884 (E_RNA) where: Base-Base interactions energy: -371.389 where: short stacking energy: -147.922 Base-Backbone interact. energy: 0.439 local terms energy: -176.625988 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -42.122 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: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -521.860241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.860241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.387165 (E_RNA) where: Base-Base interactions energy: -356.564 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.337 local terms energy: -171.485879 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -504.108039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.108039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.884086 (E_RNA) where: Base-Base interactions energy: -344.910 where: short stacking energy: -147.396 Base-Backbone interact. energy: -1.323 local terms energy: -163.650897 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -494.057939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.057939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.566154 (E_RNA) where: Base-Base interactions energy: -318.747 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.317 local terms energy: -181.501662 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -458.823796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.823796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.968667 (E_RNA) where: Base-Base interactions energy: -295.367 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.955 local terms energy: -162.646584 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -41.847 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: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -432.144031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.144031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.234154 (E_RNA) where: Base-Base interactions energy: -290.977 where: short stacking energy: -124.850 Base-Backbone interact. energy: 2.378 local terms energy: -143.635908 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -28.762 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: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -420.556895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.556895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.734527 (E_RNA) where: Base-Base interactions energy: -288.028 where: short stacking energy: -122.384 Base-Backbone interact. energy: -0.916 local terms energy: -131.791361 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -21.127 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: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -412.758886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.758886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.855986 (E_RNA) where: Base-Base interactions energy: -275.479 where: short stacking energy: -110.812 Base-Backbone interact. energy: -1.277 local terms energy: -136.099503 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -23.834 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: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -381.931110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.931110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.018022 (E_RNA) where: Base-Base interactions energy: -254.681 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.801 local terms energy: -127.535673 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 1.087 (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: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -372.127652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.127652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.028467 (E_RNA) where: Base-Base interactions energy: -253.675 where: short stacking energy: -109.161 Base-Backbone interact. energy: -0.646 local terms energy: -118.708047 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -556.431632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.431632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.753172 (E_RNA) where: Base-Base interactions energy: -378.359 where: short stacking energy: -162.123 Base-Backbone interact. energy: 1.755 local terms energy: -180.148550 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -510.748849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.748849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.711027 (E_RNA) where: Base-Base interactions energy: -338.001 where: short stacking energy: -148.965 Base-Backbone interact. energy: -1.615 local terms energy: -177.095442 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 5.962 (S_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: -513.423201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.423201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.381668 (E_RNA) where: Base-Base interactions energy: -366.840 where: short stacking energy: -147.908 Base-Backbone interact. energy: 1.648 local terms energy: -154.189537 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 5.958 (S_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: 451 Temperature: 1.050000 Total energy: -459.726807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.726807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.102829 (E_RNA) where: Base-Base interactions energy: -304.222 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.975 local terms energy: -160.905948 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -435.494032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.494032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.155521 (E_RNA) where: Base-Base interactions energy: -286.342 where: short stacking energy: -120.417 Base-Backbone interact. energy: -0.277 local terms energy: -149.536388 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -432.548097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.548097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.937112 (E_RNA) where: Base-Base interactions energy: -282.775 where: short stacking energy: -113.985 Base-Backbone interact. energy: -0.355 local terms energy: -149.807466 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -418.295685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.295685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.621770 (E_RNA) where: Base-Base interactions energy: -284.465 where: short stacking energy: -123.646 Base-Backbone interact. energy: -0.547 local terms energy: -133.610234 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -384.949961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.949961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.475239 (E_RNA) where: Base-Base interactions energy: -246.112 where: short stacking energy: -104.816 Base-Backbone interact. energy: 0.355 local terms energy: -140.718812 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -400.083047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.083047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.437140 (E_RNA) where: Base-Base interactions energy: -276.078 where: short stacking energy: -117.438 Base-Backbone interact. energy: -1.460 local terms energy: -122.898901 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -356.981581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.981581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.148692 (E_RNA) where: Base-Base interactions energy: -237.372 where: short stacking energy: -95.770 Base-Backbone interact. energy: -1.032 local terms energy: -118.745128 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -20.386 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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -554.610866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.610866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.860805 (E_RNA) where: Base-Base interactions energy: -383.344 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.724 local terms energy: -170.792789 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -517.978655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.978655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.294730 (E_RNA) where: Base-Base interactions energy: -359.689 where: short stacking energy: -154.017 Base-Backbone interact. energy: 0.586 local terms energy: -165.191426 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -507.397159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.397159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.888870 (E_RNA) where: Base-Base interactions energy: -348.488 where: short stacking energy: -157.555 Base-Backbone interact. energy: -0.491 local terms energy: -164.909511 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -457.829103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.829103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.415302 (E_RNA) where: Base-Base interactions energy: -297.571 where: short stacking energy: -135.819 Base-Backbone interact. energy: 0.058 local terms energy: -166.902276 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 6.586 (S_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: 452 Temperature: 1.100000 Total energy: -437.974463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.974463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.840659 (E_RNA) where: Base-Base interactions energy: -284.162 where: short stacking energy: -114.497 Base-Backbone interact. energy: -0.583 local terms energy: -154.096271 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.866 (S_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: 452 Temperature: 1.150000 Total energy: -426.357954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.357954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.690544 (E_RNA) where: Base-Base interactions energy: -277.386 where: short stacking energy: -127.891 Base-Backbone interact. energy: 0.255 local terms energy: -149.560080 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -30.722 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: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -417.034094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.034094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.572617 (E_RNA) where: Base-Base interactions energy: -274.931 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.834 local terms energy: -141.808035 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -402.541499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.541499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.716183 (E_RNA) where: Base-Base interactions energy: -268.294 where: short stacking energy: -111.226 Base-Backbone interact. energy: -0.808 local terms energy: -133.614178 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -29.670 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: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -387.091830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.091830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.323115 (E_RNA) where: Base-Base interactions energy: -263.453 where: short stacking energy: -98.233 Base-Backbone interact. energy: -0.343 local terms energy: -123.527067 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -18.839 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: 452 Temperature: 1.350000 Total energy: -374.421436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.421436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.671056 (E_RNA) where: Base-Base interactions energy: -247.439 where: short stacking energy: -103.672 Base-Backbone interact. energy: -1.237 local terms energy: -125.994717 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -25.320 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: 453 Temperature: 0.900000 Total energy: -559.514886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.514886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691735 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.604 local terms energy: -171.700405 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -44.845 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -521.781814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.781814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.439736 (E_RNA) where: Base-Base interactions energy: -356.265 where: short stacking energy: -150.735 Base-Backbone interact. energy: -0.872 local terms energy: -170.302183 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -522.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.673553 (E_RNA) where: Base-Base interactions energy: -353.297 where: short stacking energy: -156.342 Base-Backbone interact. energy: 0.981 local terms energy: -176.357513 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 5.919 (S_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: 453 Temperature: 1.050000 Total energy: -458.754289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.754289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.143136 (E_RNA) where: Base-Base interactions energy: -301.822 where: short stacking energy: -136.852 Base-Backbone interact. energy: -0.146 local terms energy: -164.175103 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -447.394860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.394860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.630340 (E_RNA) where: Base-Base interactions energy: -279.115 where: short stacking energy: -126.992 Base-Backbone interact. energy: -0.930 local terms energy: -167.585397 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -43.886 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -434.824670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.824670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.559851 (E_RNA) where: Base-Base interactions energy: -287.616 where: short stacking energy: -131.771 Base-Backbone interact. energy: 0.927 local terms energy: -148.871348 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -425.392477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.392477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.749708 (E_RNA) where: Base-Base interactions energy: -282.007 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.586 local terms energy: -143.156619 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -407.485921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.485921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.668318 (E_RNA) where: Base-Base interactions energy: -282.205 where: short stacking energy: -124.792 Base-Backbone interact. energy: -1.137 local terms energy: -124.326105 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -33.052 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: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -401.951922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.951922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.077253 (E_RNA) where: Base-Base interactions energy: -277.693 where: short stacking energy: -113.600 Base-Backbone interact. energy: 1.508 local terms energy: -125.892967 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -26.884 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -372.921732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.921732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.115208 (E_RNA) where: Base-Base interactions energy: -257.179 where: short stacking energy: -96.793 Base-Backbone interact. energy: 0.282 local terms energy: -116.217885 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -16.225 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: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -533.409449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.409449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.621139 (E_RNA) where: Base-Base interactions energy: -365.446 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.377 local terms energy: -173.798059 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 6.212 (S_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: 454 Temperature: 0.950000 Total energy: -545.794817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.794817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.221386 (E_RNA) where: Base-Base interactions energy: -374.627 where: short stacking energy: -163.350 Base-Backbone interact. energy: -1.658 local terms energy: -169.936366 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -499.174842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.174842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.040218 (E_RNA) where: Base-Base interactions energy: -345.440 where: short stacking energy: -138.133 Base-Backbone interact. energy: 0.523 local terms energy: -160.122836 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 5.865 (S_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: 454 Temperature: 1.050000 Total energy: -469.546410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.546410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.609833 (E_RNA) where: Base-Base interactions energy: -306.757 where: short stacking energy: -147.843 Base-Backbone interact. energy: -0.029 local terms energy: -168.823025 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 6.063 (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: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -474.291499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.291499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.532819 (E_RNA) where: Base-Base interactions energy: -309.557 where: short stacking energy: -138.298 Base-Backbone interact. energy: -0.293 local terms energy: -164.682286 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -39.415 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: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -422.529576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.529576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.917211 (E_RNA) where: Base-Base interactions energy: -286.723 where: short stacking energy: -126.699 Base-Backbone interact. energy: -0.363 local terms energy: -135.830715 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -25.394 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: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -429.398806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.398806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.986487 (E_RNA) where: Base-Base interactions energy: -287.288 where: short stacking energy: -114.182 Base-Backbone interact. energy: 1.219 local terms energy: -143.918000 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -425.914304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.914304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.397717 (E_RNA) where: Base-Base interactions energy: -290.683 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.870 local terms energy: -134.844863 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -385.975377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.975377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.254890 (E_RNA) where: Base-Base interactions energy: -253.772 where: short stacking energy: -100.687 Base-Backbone interact. energy: 1.763 local terms energy: -134.245931 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -369.775910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.775910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.174196 (E_RNA) where: Base-Base interactions energy: -241.475 where: short stacking energy: -112.253 Base-Backbone interact. energy: 0.957 local terms energy: -129.655975 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -530.835867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.835867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.032102 (E_RNA) where: Base-Base interactions energy: -357.816 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.244 local terms energy: -178.971826 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -538.579473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.579473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.911866 (E_RNA) where: Base-Base interactions energy: -376.361 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.638 local terms energy: -161.912972 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -511.588638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.588638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.659262 (E_RNA) where: Base-Base interactions energy: -345.884 where: short stacking energy: -147.443 Base-Backbone interact. energy: 0.039 local terms energy: -171.813683 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 6.071 (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: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -456.675553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.675553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.951567 (E_RNA) where: Base-Base interactions energy: -310.188 where: short stacking energy: -144.831 Base-Backbone interact. energy: -0.114 local terms energy: -152.649508 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 6.276 (S_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: -439.341635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.341635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.114384 (E_RNA) where: Base-Base interactions energy: -268.027 where: short stacking energy: -126.816 Base-Backbone interact. energy: 0.786 local terms energy: -172.873389 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -450.018124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.018124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.367440 (E_RNA) where: Base-Base interactions energy: -288.092 where: short stacking energy: -130.008 Base-Backbone interact. energy: -1.087 local terms energy: -161.188541 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -32.453 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: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -421.010144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.010144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.364784 (E_RNA) where: Base-Base interactions energy: -272.540 where: short stacking energy: -108.464 Base-Backbone interact. energy: -0.492 local terms energy: -148.333212 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -419.957595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.957595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.314179 (E_RNA) where: Base-Base interactions energy: -288.176 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.796 local terms energy: -131.342334 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -369.520877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.520877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.560644 (E_RNA) where: Base-Base interactions energy: -256.724 where: short stacking energy: -101.977 Base-Backbone interact. energy: 0.141 local terms energy: -113.978576 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -373.757833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.757833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.133738 (E_RNA) where: Base-Base interactions energy: -256.654 where: short stacking energy: -98.088 Base-Backbone interact. energy: 0.239 local terms energy: -117.718103 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -21.679 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: 456 Temperature: 0.900000 Total energy: -552.003541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.003541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.117232 (E_RNA) where: Base-Base interactions energy: -380.639 where: short stacking energy: -152.745 Base-Backbone interact. energy: -1.414 local terms energy: -170.063997 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -43.272 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: 456 Temperature: 0.950000 Total energy: -534.174436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.174436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.789034 (E_RNA) where: Base-Base interactions energy: -356.578 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.408 local terms energy: -181.803389 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.378 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: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -512.138344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.138344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.661294 (E_RNA) where: Base-Base interactions energy: -360.211 where: short stacking energy: -150.067 Base-Backbone interact. energy: 0.418 local terms energy: -158.868610 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -474.071540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.071540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.072270 (E_RNA) where: Base-Base interactions energy: -313.415 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.013 local terms energy: -165.644637 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 5.001 (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: 456 Temperature: 1.100000 Total energy: -445.309128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.309128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.501109 (E_RNA) where: Base-Base interactions energy: -291.039 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.164 local terms energy: -154.298097 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -33.663 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: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -440.357359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.357359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.548220 (E_RNA) where: Base-Base interactions energy: -283.284 where: short stacking energy: -113.583 Base-Backbone interact. energy: -1.593 local terms energy: -155.671550 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -29.502 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: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -426.149027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.149027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.592346 (E_RNA) where: Base-Base interactions energy: -283.178 where: short stacking energy: -122.823 Base-Backbone interact. energy: -0.878 local terms energy: -142.536642 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -28.720 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: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -417.014813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.014813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.067494 (E_RNA) where: Base-Base interactions energy: -285.848 where: short stacking energy: -120.894 Base-Backbone interact. energy: 1.035 local terms energy: -132.254712 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -24.725 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -376.940992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.940992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.175404 (E_RNA) where: Base-Base interactions energy: -247.010 where: short stacking energy: -100.460 Base-Backbone interact. energy: -0.111 local terms energy: -130.054423 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -22.096 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: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -402.214441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.214441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.164149 (E_RNA) where: Base-Base interactions energy: -262.006 where: short stacking energy: -100.609 Base-Backbone interact. energy: -0.428 local terms energy: -141.729402 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 1.950 (S_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: 457 Temperature: 0.900000 Total energy: -560.197956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.396678 (E_RNA) where: Base-Base interactions energy: -379.809 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.171 local terms energy: -180.417113 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -41.616 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: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -535.128966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.128966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.893729 (E_RNA) where: Base-Base interactions energy: -364.177 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.544 local terms energy: -176.172658 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 5.765 (S_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: 457 Temperature: 1.000000 Total energy: -507.619786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.619786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.570218 (E_RNA) where: Base-Base interactions energy: -359.583 where: short stacking energy: -155.041 Base-Backbone interact. energy: 0.765 local terms energy: -155.752012 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 6.950 (S_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: 457 Temperature: 1.050000 Total energy: -461.777818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.777818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.512600 (E_RNA) where: Base-Base interactions energy: -306.238 where: short stacking energy: -142.083 Base-Backbone interact. energy: -1.795 local terms energy: -159.479269 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -39.518 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: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -442.674713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.674713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.842661 (E_RNA) where: Base-Base interactions energy: -281.248 where: short stacking energy: -130.903 Base-Backbone interact. energy: -1.211 local terms energy: -160.383295 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -39.357 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: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -444.464050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.464050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.725989 (E_RNA) where: Base-Base interactions energy: -280.941 where: short stacking energy: -124.903 Base-Backbone interact. energy: -0.506 local terms energy: -163.279620 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -36.147 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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -421.545972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.545972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.148676 (E_RNA) where: Base-Base interactions energy: -269.740 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.358 local terms energy: -152.051485 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -28.217 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: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -408.419633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.419633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.578698 (E_RNA) where: Base-Base interactions energy: -273.771 where: short stacking energy: -124.829 Base-Backbone interact. energy: -0.887 local terms energy: -133.919981 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -32.467 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: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -381.377670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.377670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.154510 (E_RNA) where: Base-Base interactions energy: -249.172 where: short stacking energy: -107.691 Base-Backbone interact. energy: -0.701 local terms energy: -136.280903 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 4.777 (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: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -372.795177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.795177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.118517 (E_RNA) where: Base-Base interactions energy: -255.178 where: short stacking energy: -99.855 Base-Backbone interact. energy: -0.250 local terms energy: -117.690441 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -23.674 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: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -549.210190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.210190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.570863 (E_RNA) where: Base-Base interactions energy: -372.597 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.878 local terms energy: -176.096147 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -539.074953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.074953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.229199 (E_RNA) where: Base-Base interactions energy: -368.375 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.875 local terms energy: -174.979375 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 5.154 (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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -511.845978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.845978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.707161 (E_RNA) where: Base-Base interactions energy: -347.109 where: short stacking energy: -151.028 Base-Backbone interact. energy: -1.033 local terms energy: -169.565217 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -449.626144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.626144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.499036 (E_RNA) where: Base-Base interactions energy: -292.470 where: short stacking energy: -131.977 Base-Backbone interact. energy: -0.856 local terms energy: -163.173019 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 6.873 (S_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: 458 Temperature: 1.100000 Total energy: -459.120795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.120795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.400069 (E_RNA) where: Base-Base interactions energy: -299.068 where: short stacking energy: -133.068 Base-Backbone interact. energy: -1.097 local terms energy: -159.234728 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -37.784 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: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -424.429727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.429727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.823260 (E_RNA) where: Base-Base interactions energy: -280.793 where: short stacking energy: -126.636 Base-Backbone interact. energy: -0.286 local terms energy: -143.743782 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -434.648795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.648795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.758481 (E_RNA) where: Base-Base interactions energy: -283.887 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.358 local terms energy: -150.513420 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -33.373 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: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -410.838128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.838128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.560391 (E_RNA) where: Base-Base interactions energy: -273.857 where: short stacking energy: -111.923 Base-Backbone interact. energy: -0.215 local terms energy: -137.488141 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -384.836082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.836082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.453536 (E_RNA) where: Base-Base interactions energy: -249.553 where: short stacking energy: -103.604 Base-Backbone interact. energy: -0.481 local terms energy: -135.419223 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -368.477995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.477995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.719800 (E_RNA) where: Base-Base interactions energy: -254.874 where: short stacking energy: -98.672 Base-Backbone interact. energy: -0.501 local terms energy: -113.344062 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -23.285 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: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -539.730782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.730782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.772707 (E_RNA) where: Base-Base interactions energy: -364.302 where: short stacking energy: -144.139 Base-Backbone interact. energy: -1.053 local terms energy: -174.417764 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -44.626 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: 459 Temperature: 0.950000 Total energy: -539.785775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.785775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.293168 (E_RNA) where: Base-Base interactions energy: -369.265 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.971 local terms energy: -175.057282 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -495.355820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.355820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.088019 (E_RNA) where: Base-Base interactions energy: -339.382 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.202 local terms energy: -161.503781 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 5.732 (S_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: 459 Temperature: 1.050000 Total energy: -453.131249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.131249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.307474 (E_RNA) where: Base-Base interactions energy: -305.727 where: short stacking energy: -128.962 Base-Backbone interact. energy: -1.492 local terms energy: -146.089098 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -35.228 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: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -453.380046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.380046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.923575 (E_RNA) where: Base-Base interactions energy: -301.595 where: short stacking energy: -141.066 Base-Backbone interact. energy: 0.335 local terms energy: -157.663344 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -437.597360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.597360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.887870 (E_RNA) where: Base-Base interactions energy: -289.815 where: short stacking energy: -120.657 Base-Backbone interact. energy: 1.229 local terms energy: -149.302318 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -32.690 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: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -399.901423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.901423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.528511 (E_RNA) where: Base-Base interactions energy: -257.917 where: short stacking energy: -108.537 Base-Backbone interact. energy: -0.502 local terms energy: -142.109042 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -412.265656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.265656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.332604 (E_RNA) where: Base-Base interactions energy: -263.829 where: short stacking energy: -124.635 Base-Backbone interact. energy: -0.149 local terms energy: -148.353883 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -39.171 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: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -382.046957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.046957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.200555 (E_RNA) where: Base-Base interactions energy: -253.504 where: short stacking energy: -112.122 Base-Backbone interact. energy: 0.118 local terms energy: -129.813728 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -382.869797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.869797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.091402 (E_RNA) where: Base-Base interactions energy: -249.097 where: short stacking energy: -102.445 Base-Backbone interact. energy: -0.663 local terms energy: -133.331861 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -22.540 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -552.112782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.112782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.020311 (E_RNA) where: Base-Base interactions energy: -388.443 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.531 local terms energy: -169.046179 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 5.908 (S_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: 460 Temperature: 0.950000 Total energy: -535.567364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.567364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.023301 (E_RNA) where: Base-Base interactions energy: -368.635 where: short stacking energy: -141.465 Base-Backbone interact. energy: -0.917 local terms energy: -166.470839 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -39.576 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: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -491.944660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.944660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.327241 (E_RNA) where: Base-Base interactions energy: -334.696 where: short stacking energy: -137.167 Base-Backbone interact. energy: -0.211 local terms energy: -162.420953 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -458.815707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.815707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.141308 (E_RNA) where: Base-Base interactions energy: -307.662 where: short stacking energy: -123.601 Base-Backbone interact. energy: -0.860 local terms energy: -150.619337 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -455.077556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.077556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.959544 (E_RNA) where: Base-Base interactions energy: -300.743 where: short stacking energy: -145.415 Base-Backbone interact. energy: -1.635 local terms energy: -159.581546 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -42.391 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: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -430.938313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.938313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.301009 (E_RNA) where: Base-Base interactions energy: -285.122 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.344 local terms energy: -145.835209 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -26.088 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: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -433.592866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.592866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.952936 (E_RNA) where: Base-Base interactions energy: -290.771 where: short stacking energy: -125.774 Base-Backbone interact. energy: -0.896 local terms energy: -142.286531 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -32.717 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -413.288106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.288106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.601593 (E_RNA) where: Base-Base interactions energy: -277.811 where: short stacking energy: -120.847 Base-Backbone interact. energy: -1.005 local terms energy: -134.785786 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -408.881298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.881298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.678517 (E_RNA) where: Base-Base interactions energy: -261.337 where: short stacking energy: -108.253 Base-Backbone interact. energy: -0.476 local terms energy: -147.865944 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.797 (S_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: 460 Temperature: 1.350000 Total energy: -402.257809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.257809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.559595 (E_RNA) where: Base-Base interactions energy: -275.210 where: short stacking energy: -127.233 Base-Backbone interact. energy: 0.647 local terms energy: -127.996873 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -541.430808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.430808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.937861 (E_RNA) where: Base-Base interactions energy: -375.853 where: short stacking energy: -169.410 Base-Backbone interact. energy: -2.420 local terms energy: -168.664534 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 5.507 (S_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: -524.882474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.882474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.535744 (E_RNA) where: Base-Base interactions energy: -359.648 where: short stacking energy: -155.781 Base-Backbone interact. energy: 0.249 local terms energy: -171.136986 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -523.089097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.089097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.181271 (E_RNA) where: Base-Base interactions energy: -354.887 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.315 local terms energy: -167.979444 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -41.661 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: 461 Temperature: 1.050000 Total energy: -469.041538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.041538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.487466 (E_RNA) where: Base-Base interactions energy: -294.670 where: short stacking energy: -128.069 Base-Backbone interact. energy: -1.118 local terms energy: -173.699307 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -462.697601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.697601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.071853 (E_RNA) where: Base-Base interactions energy: -311.568 where: short stacking energy: -136.199 Base-Backbone interact. energy: -1.129 local terms energy: -155.374897 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -434.312982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.312982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.786120 (E_RNA) where: Base-Base interactions energy: -299.831 where: short stacking energy: -136.545 Base-Backbone interact. energy: 0.334 local terms energy: -135.288979 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -28.567 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: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -409.245211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.245211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.849228 (E_RNA) where: Base-Base interactions energy: -264.579 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.690 local terms energy: -144.579813 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -423.408276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.408276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.745046 (E_RNA) where: Base-Base interactions energy: -291.138 where: short stacking energy: -122.034 Base-Backbone interact. energy: -0.028 local terms energy: -132.579259 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -28.638 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: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -385.723035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.723035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.189369 (E_RNA) where: Base-Base interactions energy: -248.003 where: short stacking energy: -103.514 Base-Backbone interact. energy: -0.299 local terms energy: -137.886497 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -24.594 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: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -384.727302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.727302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.373334 (E_RNA) where: Base-Base interactions energy: -264.294 where: short stacking energy: -107.705 Base-Backbone interact. energy: -0.620 local terms energy: -120.459496 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -534.780405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.780405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.768475 (E_RNA) where: Base-Base interactions energy: -362.193 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.454 local terms energy: -179.121078 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 6.988 (S_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: -528.703411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.703411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.482011 (E_RNA) where: Base-Base interactions energy: -364.683 where: short stacking energy: -148.790 Base-Backbone interact. energy: -0.009 local terms energy: -169.789387 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -524.277674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.277674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.963388 (E_RNA) where: Base-Base interactions energy: -352.915 where: short stacking energy: -148.717 Base-Backbone interact. energy: -1.267 local terms energy: -170.781219 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -452.155586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.155586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.226730 (E_RNA) where: Base-Base interactions energy: -282.205 where: short stacking energy: -123.249 Base-Backbone interact. energy: -0.484 local terms energy: -169.538221 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -33.264 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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -424.924856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.924856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.061271 (E_RNA) where: Base-Base interactions energy: -276.482 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.653 local terms energy: -147.926932 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -28.809 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: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -446.831582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.831582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.347908 (E_RNA) where: Base-Base interactions energy: -301.607 where: short stacking energy: -137.798 Base-Backbone interact. energy: -1.103 local terms energy: -149.638502 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -425.592448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.592448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.989568 (E_RNA) where: Base-Base interactions energy: -273.715 where: short stacking energy: -117.909 Base-Backbone interact. energy: 0.280 local terms energy: -152.553946 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -393.628277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.628277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.724365 (E_RNA) where: Base-Base interactions energy: -245.472 where: short stacking energy: -112.805 Base-Backbone interact. energy: 1.346 local terms energy: -150.598326 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -413.715238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.715238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.363467 (E_RNA) where: Base-Base interactions energy: -265.871 where: short stacking energy: -114.611 Base-Backbone interact. energy: -0.526 local terms energy: -147.966444 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -391.035786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.035786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.623984 (E_RNA) where: Base-Base interactions energy: -263.536 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.372 local terms energy: -127.716676 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -537.556590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.556590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.657173 (E_RNA) where: Base-Base interactions energy: -358.238 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.298 local terms energy: -185.120681 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -526.750042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.750042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.859728 (E_RNA) where: Base-Base interactions energy: -362.597 where: short stacking energy: -168.117 Base-Backbone interact. energy: -1.062 local terms energy: -163.200306 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -40.683 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: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -518.440635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.440635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.373599 (E_RNA) where: Base-Base interactions energy: -361.464 where: short stacking energy: -149.939 Base-Backbone interact. energy: 0.283 local terms energy: -163.192586 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 5.933 (S_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: 463 Temperature: 1.050000 Total energy: -464.092814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.092814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.545971 (E_RNA) where: Base-Base interactions energy: -312.545 where: short stacking energy: -142.214 Base-Backbone interact. energy: -0.096 local terms energy: -151.905229 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -37.514 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -438.412536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.412536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.010752 (E_RNA) where: Base-Base interactions energy: -278.921 where: short stacking energy: -140.356 Base-Backbone interact. energy: -0.681 local terms energy: -159.408590 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -40.780 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: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -438.492213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.492213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.508769 (E_RNA) where: Base-Base interactions energy: -288.123 where: short stacking energy: -132.518 Base-Backbone interact. energy: -0.518 local terms energy: -155.867985 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 6.017 (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: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -430.977529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.977529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.030891 (E_RNA) where: Base-Base interactions energy: -287.169 where: short stacking energy: -124.134 Base-Backbone interact. energy: -0.250 local terms energy: -144.611557 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -405.317457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.317457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.502274 (E_RNA) where: Base-Base interactions energy: -266.032 where: short stacking energy: -111.431 Base-Backbone interact. energy: -0.479 local terms energy: -138.992048 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -405.013659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.013659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.490511 (E_RNA) where: Base-Base interactions energy: -274.438 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.439 local terms energy: -130.613399 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -23.781 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: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -382.367876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.367876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.054947 (E_RNA) where: Base-Base interactions energy: -254.910 where: short stacking energy: -110.198 Base-Backbone interact. energy: -0.531 local terms energy: -127.613193 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -545.092956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.092956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.358850 (E_RNA) where: Base-Base interactions energy: -363.490 where: short stacking energy: -164.083 Base-Backbone interact. energy: -1.153 local terms energy: -180.716293 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -48.504 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: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -539.522661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.522661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.470992 (E_RNA) where: Base-Base interactions energy: -373.755 where: short stacking energy: -169.331 Base-Backbone interact. energy: -1.090 local terms energy: -173.625998 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 8.948 (S_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: 464 Temperature: 1.000000 Total energy: -499.322934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.322934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.179572 (E_RNA) where: Base-Base interactions energy: -345.338 where: short stacking energy: -152.866 Base-Backbone interact. energy: 2.694 local terms energy: -162.534909 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 5.857 (S_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: 464 Temperature: 1.050000 Total energy: -489.842396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.842396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.947142 (E_RNA) where: Base-Base interactions energy: -312.480 where: short stacking energy: -143.222 Base-Backbone interact. energy: -0.165 local terms energy: -177.302233 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -44.455 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -461.614468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.614468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.634494 (E_RNA) where: Base-Base interactions energy: -300.617 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.444 local terms energy: -167.573274 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 7.020 (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: 464 Temperature: 1.150000 Total energy: -440.963343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.963343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.228425 (E_RNA) where: Base-Base interactions energy: -287.556 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.743 local terms energy: -152.930028 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -39.080 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: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -446.697527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.697527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.022094 (E_RNA) where: Base-Base interactions energy: -302.924 where: short stacking energy: -119.352 Base-Backbone interact. energy: 0.107 local terms energy: -144.205214 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -399.961993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.961993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.952290 (E_RNA) where: Base-Base interactions energy: -267.209 where: short stacking energy: -121.938 Base-Backbone interact. energy: -1.026 local terms energy: -132.717380 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -391.749805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.749805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.453492 (E_RNA) where: Base-Base interactions energy: -256.179 where: short stacking energy: -97.056 Base-Backbone interact. energy: -0.587 local terms energy: -135.686937 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -376.656463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.656463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.156844 (E_RNA) where: Base-Base interactions energy: -250.605 where: short stacking energy: -96.165 Base-Backbone interact. energy: 0.976 local terms energy: -127.527813 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -553.047917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.047917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.623217 (E_RNA) where: Base-Base interactions energy: -369.167 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.767 local terms energy: -183.688684 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -541.595491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.595491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.356566 (E_RNA) where: Base-Base interactions energy: -378.668 where: short stacking energy: -164.688 Base-Backbone interact. energy: -1.328 local terms energy: -168.360961 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 6.761 (S_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: 465 Temperature: 1.000000 Total energy: -493.438556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.438556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.929226 (E_RNA) where: Base-Base interactions energy: -339.436 where: short stacking energy: -155.953 Base-Backbone interact. energy: 1.828 local terms energy: -161.320981 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -464.496787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.496787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.624531 (E_RNA) where: Base-Base interactions energy: -316.752 where: short stacking energy: -142.404 Base-Backbone interact. energy: -1.951 local terms energy: -152.921050 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 7.128 (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: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -463.731736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.731736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.127916 (E_RNA) where: Base-Base interactions energy: -307.929 where: short stacking energy: -132.196 Base-Backbone interact. energy: -0.091 local terms energy: -156.108154 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -42.130 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: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -442.988033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.988033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.387512 (E_RNA) where: Base-Base interactions energy: -310.506 where: short stacking energy: -123.219 Base-Backbone interact. energy: 0.613 local terms energy: -133.495014 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -26.982 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: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -409.497281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.497281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.967050 (E_RNA) where: Base-Base interactions energy: -272.821 where: short stacking energy: -111.919 Base-Backbone interact. energy: -1.058 local terms energy: -136.087469 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -23.193 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -386.641061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.641061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.886386 (E_RNA) where: Base-Base interactions energy: -258.043 where: short stacking energy: -105.647 Base-Backbone interact. energy: -0.740 local terms energy: -128.103713 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -386.595303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.595303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.061048 (E_RNA) where: Base-Base interactions energy: -269.955 where: short stacking energy: -108.143 Base-Backbone interact. energy: -0.537 local terms energy: -116.569094 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -29.323 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: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -368.825562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.825562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.180553 (E_RNA) where: Base-Base interactions energy: -238.506 where: short stacking energy: -98.882 Base-Backbone interact. energy: 0.151 local terms energy: -130.825468 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -17.477 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: 466 Temperature: 0.900000 Total energy: -557.171526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.171526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.332437 (E_RNA) where: Base-Base interactions energy: -370.616 where: short stacking energy: -166.241 Base-Backbone interact. energy: -1.762 local terms energy: -184.954078 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.923 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: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -518.556084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.556084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.092472 (E_RNA) where: Base-Base interactions energy: -362.261 where: short stacking energy: -150.091 Base-Backbone interact. energy: 0.839 local terms energy: -163.670267 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 6.536 (S_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: 466 Temperature: 1.000000 Total energy: -530.689203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.689203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.078770 (E_RNA) where: Base-Base interactions energy: -371.596 where: short stacking energy: -156.352 Base-Backbone interact. energy: 2.773 local terms energy: -168.255847 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 6.390 (S_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: 466 Temperature: 1.050000 Total energy: -468.835657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.835657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.294422 (E_RNA) where: Base-Base interactions energy: -308.634 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.199 local terms energy: -170.461833 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -461.935458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.935458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.425784 (E_RNA) where: Base-Base interactions energy: -298.198 where: short stacking energy: -131.817 Base-Backbone interact. energy: -1.060 local terms energy: -163.167303 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -438.892686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.892686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.233214 (E_RNA) where: Base-Base interactions energy: -295.242 where: short stacking energy: -128.463 Base-Backbone interact. energy: 0.655 local terms energy: -144.646850 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -420.880838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.880838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.919391 (E_RNA) where: Base-Base interactions energy: -287.470 where: short stacking energy: -129.025 Base-Backbone interact. energy: -0.626 local terms energy: -133.823917 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -401.311292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.311292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.891569 (E_RNA) where: Base-Base interactions energy: -266.773 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.356 local terms energy: -134.762721 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -385.126838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.126838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.145837 (E_RNA) where: Base-Base interactions energy: -247.400 where: short stacking energy: -112.819 Base-Backbone interact. energy: -0.782 local terms energy: -137.963544 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -372.388218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.388218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.434748 (E_RNA) where: Base-Base interactions energy: -253.992 where: short stacking energy: -104.035 Base-Backbone interact. energy: -0.435 local terms energy: -118.007520 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -19.441 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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -541.971222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.971222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.116865 (E_RNA) where: Base-Base interactions energy: -369.010 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.714 local terms energy: -172.392670 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -46.653 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: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -526.844549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.844549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.778990 (E_RNA) where: Base-Base interactions energy: -363.408 where: short stacking energy: -163.669 Base-Backbone interact. energy: 0.880 local terms energy: -170.251015 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -524.792138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.792138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.431876 (E_RNA) where: Base-Base interactions energy: -361.500 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.582 local terms energy: -168.349578 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 5.640 (S_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: 467 Temperature: 1.050000 Total energy: -446.242639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.242639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.743775 (E_RNA) where: Base-Base interactions energy: -287.748 where: short stacking energy: -130.046 Base-Backbone interact. energy: -0.178 local terms energy: -158.818467 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -446.943708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.943708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.759310 (E_RNA) where: Base-Base interactions energy: -299.788 where: short stacking energy: -134.712 Base-Backbone interact. energy: -0.021 local terms energy: -151.950193 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 4.816 (S_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: 467 Temperature: 1.150000 Total energy: -452.174161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.174161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.631295 (E_RNA) where: Base-Base interactions energy: -278.265 where: short stacking energy: -134.339 Base-Backbone interact. energy: -1.394 local terms energy: -172.971966 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -402.526071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.526071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.664723 (E_RNA) where: Base-Base interactions energy: -267.354 where: short stacking energy: -102.626 Base-Backbone interact. energy: -1.439 local terms energy: -133.871829 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -23.050 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: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -402.511211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.511211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.016332 (E_RNA) where: Base-Base interactions energy: -272.480 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.486 local terms energy: -130.050007 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -34.151 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: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -385.128622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.128622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.768474 (E_RNA) where: Base-Base interactions energy: -260.507 where: short stacking energy: -98.680 Base-Backbone interact. energy: -2.320 local terms energy: -122.941601 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -385.004828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.004828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.589495 (E_RNA) where: Base-Base interactions energy: -252.903 where: short stacking energy: -104.062 Base-Backbone interact. energy: 3.095 local terms energy: -135.781962 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -531.172530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.172530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.165146 (E_RNA) where: Base-Base interactions energy: -364.685 where: short stacking energy: -169.515 Base-Backbone interact. energy: 0.048 local terms energy: -172.528149 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 5.993 (S_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: 468 Temperature: 0.950000 Total energy: -526.361375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.361375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.434428 (E_RNA) where: Base-Base interactions energy: -348.753 where: short stacking energy: -141.998 Base-Backbone interact. energy: -1.162 local terms energy: -176.519675 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -44.547 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: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -505.249965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.249965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.440354 (E_RNA) where: Base-Base interactions energy: -352.777 where: short stacking energy: -139.727 Base-Backbone interact. energy: -1.331 local terms energy: -157.332326 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 6.190 (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: 468 Temperature: 1.050000 Total energy: -479.717445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.717445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.183941 (E_RNA) where: Base-Base interactions energy: -323.277 where: short stacking energy: -137.794 Base-Backbone interact. energy: -0.318 local terms energy: -156.588156 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -438.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.438862 (E_RNA) where: Base-Base interactions energy: -293.287 where: short stacking energy: -133.613 Base-Backbone interact. energy: -1.412 local terms energy: -148.740569 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 4.944 (S_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: 468 Temperature: 1.150000 Total energy: -461.901152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.901152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.868449 (E_RNA) where: Base-Base interactions energy: -315.287 where: short stacking energy: -136.899 Base-Backbone interact. energy: 1.712 local terms energy: -149.293108 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.967 (S_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: 468 Temperature: 1.200000 Total energy: -422.497377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.497377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.987972 (E_RNA) where: Base-Base interactions energy: -273.527 where: short stacking energy: -124.607 Base-Backbone interact. energy: -0.791 local terms energy: -148.669616 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -405.706081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.706081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.099021 (E_RNA) where: Base-Base interactions energy: -275.132 where: short stacking energy: -118.596 Base-Backbone interact. energy: -0.089 local terms energy: -130.877851 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -403.746119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.746119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.936541 (E_RNA) where: Base-Base interactions energy: -274.963 where: short stacking energy: -102.120 Base-Backbone interact. energy: -0.472 local terms energy: -128.501818 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -20.801 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: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -379.512462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.512462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.300559 (E_RNA) where: Base-Base interactions energy: -252.237 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.506 local terms energy: -127.557300 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -529.834353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.834353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.929268 (E_RNA) where: Base-Base interactions energy: -360.128 where: short stacking energy: -158.719 Base-Backbone interact. energy: 0.454 local terms energy: -175.255226 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 5.095 (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: 469 Temperature: 0.950000 Total energy: -549.919636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.919636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827999 (E_RNA) where: Base-Base interactions energy: -364.762 where: short stacking energy: -168.432 Base-Backbone interact. energy: -1.553 local terms energy: -184.513213 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -492.792764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.792764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.774270 (E_RNA) where: Base-Base interactions energy: -342.647 where: short stacking energy: -147.072 Base-Backbone interact. energy: 0.579 local terms energy: -156.706072 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 5.982 (S_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: 469 Temperature: 1.050000 Total energy: -483.175212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.175212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.234515 (E_RNA) where: Base-Base interactions energy: -342.919 where: short stacking energy: -135.127 Base-Backbone interact. energy: 0.168 local terms energy: -140.483392 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -33.548 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: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -442.199937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.199937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.186886 (E_RNA) where: Base-Base interactions energy: -292.426 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.996 local terms energy: -154.764835 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 5.987 (S_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: 469 Temperature: 1.150000 Total energy: -453.891583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.891583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.694153 (E_RNA) where: Base-Base interactions energy: -294.783 where: short stacking energy: -133.914 Base-Backbone interact. energy: -0.467 local terms energy: -159.443880 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.803 (S_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: 469 Temperature: 1.200000 Total energy: -418.937165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.937165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.061432 (E_RNA) where: Base-Base interactions energy: -287.682 where: short stacking energy: -131.119 Base-Backbone interact. energy: 1.238 local terms energy: -133.617664 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -413.535378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.535378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.755684 (E_RNA) where: Base-Base interactions energy: -284.642 where: short stacking energy: -121.294 Base-Backbone interact. energy: -2.377 local terms energy: -126.736712 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -34.025 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: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -387.875826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.875826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.198133 (E_RNA) where: Base-Base interactions energy: -254.031 where: short stacking energy: -110.867 Base-Backbone interact. energy: -0.750 local terms energy: -133.416960 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -366.335149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.335149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.557757 (E_RNA) where: Base-Base interactions energy: -243.863 where: short stacking energy: -108.049 Base-Backbone interact. energy: 0.844 local terms energy: -124.538239 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -526.098039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.098039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.119885 (E_RNA) where: Base-Base interactions energy: -362.677 where: short stacking energy: -154.922 Base-Backbone interact. energy: 0.026 local terms energy: -169.468543 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 6.022 (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: 470 Temperature: 0.950000 Total energy: -542.234047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.234047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.423939 (E_RNA) where: Base-Base interactions energy: -370.024 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.847 local terms energy: -171.552415 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -508.200221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.200221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.291882 (E_RNA) where: Base-Base interactions energy: -339.773 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.477 local terms energy: -173.042525 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 5.092 (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: 470 Temperature: 1.050000 Total energy: -490.225755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.225755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.489130 (E_RNA) where: Base-Base interactions energy: -330.556 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.278 local terms energy: -159.655151 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -39.531 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -454.848779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.848779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.754055 (E_RNA) where: Base-Base interactions energy: -289.612 where: short stacking energy: -128.526 Base-Backbone interact. energy: -1.100 local terms energy: -165.041471 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -438.997574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.997574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.280442 (E_RNA) where: Base-Base interactions energy: -293.021 where: short stacking energy: -133.188 Base-Backbone interact. energy: -0.294 local terms energy: -152.965386 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 7.283 (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: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -438.694147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.694147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.159008 (E_RNA) where: Base-Base interactions energy: -291.422 where: short stacking energy: -126.358 Base-Backbone interact. energy: 1.771 local terms energy: -149.507911 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -25.873 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: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -427.804518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.804518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.369343 (E_RNA) where: Base-Base interactions energy: -268.748 where: short stacking energy: -117.006 Base-Backbone interact. energy: -1.031 local terms energy: -158.590489 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -397.149469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.149469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.581140 (E_RNA) where: Base-Base interactions energy: -265.891 where: short stacking energy: -122.718 Base-Backbone interact. energy: -0.291 local terms energy: -131.399010 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -387.678725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.678725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.016852 (E_RNA) where: Base-Base interactions energy: -259.165 where: short stacking energy: -109.661 Base-Backbone interact. energy: -1.012 local terms energy: -127.840475 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.338 (S_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: 471 Temperature: 0.900000 Total energy: -529.969410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.969410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.158435 (E_RNA) where: Base-Base interactions energy: -372.159 where: short stacking energy: -156.035 Base-Backbone interact. energy: 4.203 local terms energy: -168.202755 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -540.797355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.797355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.436363 (E_RNA) where: Base-Base interactions energy: -367.169 where: short stacking energy: -150.498 Base-Backbone interact. energy: -1.000 local terms energy: -173.267258 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -497.244344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.244344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.537934 (E_RNA) where: Base-Base interactions energy: -340.336 where: short stacking energy: -151.883 Base-Backbone interact. energy: -1.299 local terms energy: -161.902500 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 6.294 (S_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: 471 Temperature: 1.050000 Total energy: -461.875966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.875966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.075786 (E_RNA) where: Base-Base interactions energy: -298.104 where: short stacking energy: -136.894 Base-Backbone interact. energy: -0.793 local terms energy: -163.178408 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -471.945963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.945963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.320540 (E_RNA) where: Base-Base interactions energy: -316.991 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.151 local terms energy: -155.178702 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -445.826560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.826560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.704795 (E_RNA) where: Base-Base interactions energy: -296.141 where: short stacking energy: -131.379 Base-Backbone interact. energy: 1.503 local terms energy: -158.066757 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 6.878 (S_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: -438.321980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.321980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.684721 (E_RNA) where: Base-Base interactions energy: -287.915 where: short stacking energy: -123.223 Base-Backbone interact. energy: -1.439 local terms energy: -149.330660 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -38.883 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: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -406.610908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.610908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.727243 (E_RNA) where: Base-Base interactions energy: -263.337 where: short stacking energy: -108.015 Base-Backbone interact. energy: -0.564 local terms energy: -142.825952 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -28.612 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: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -383.525983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.525983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.307205 (E_RNA) where: Base-Base interactions energy: -253.598 where: short stacking energy: -107.902 Base-Backbone interact. energy: -0.813 local terms energy: -129.895661 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -375.622285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.622285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.849755 (E_RNA) where: Base-Base interactions energy: -259.068 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.251 local terms energy: -116.531013 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -24.844 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: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -561.385512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.385512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.495095 (E_RNA) where: Base-Base interactions energy: -379.680 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.077 local terms energy: -181.737378 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -43.024 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: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -517.799492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.799492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.007197 (E_RNA) where: Base-Base interactions energy: -361.262 where: short stacking energy: -152.295 Base-Backbone interact. energy: 3.352 local terms energy: -166.097825 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -497.908745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.908745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.884853 (E_RNA) where: Base-Base interactions energy: -333.091 where: short stacking energy: -146.648 Base-Backbone interact. energy: -0.282 local terms energy: -170.512288 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 5.976 (S_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: 472 Temperature: 1.050000 Total energy: -472.624576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.624576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.773253 (E_RNA) where: Base-Base interactions energy: -302.351 where: short stacking energy: -132.290 Base-Backbone interact. energy: 0.131 local terms energy: -170.553615 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -38.800 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: 472 Temperature: 1.100000 Total energy: -453.637967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.637967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.637967 (E_RNA) where: Base-Base interactions energy: -304.314 where: short stacking energy: -128.877 Base-Backbone interact. energy: -0.413 local terms energy: -148.910285 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: -0.000 (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: 472 Temperature: 1.150000 Total energy: -429.903061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.903061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.397870 (E_RNA) where: Base-Base interactions energy: -284.375 where: short stacking energy: -133.457 Base-Backbone interact. energy: -0.813 local terms energy: -151.209471 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 6.495 (S_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: 472 Temperature: 1.200000 Total energy: -441.966914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.966914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.167160 (E_RNA) where: Base-Base interactions energy: -286.302 where: short stacking energy: -130.581 Base-Backbone interact. energy: -0.728 local terms energy: -155.137387 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -410.304952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.304952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.597484 (E_RNA) where: Base-Base interactions energy: -289.139 where: short stacking energy: -113.782 Base-Backbone interact. energy: -1.031 local terms energy: -120.427752 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -29.913 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: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -397.287159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.287159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.619932 (E_RNA) where: Base-Base interactions energy: -256.621 where: short stacking energy: -105.397 Base-Backbone interact. energy: -0.286 local terms energy: -141.712528 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -384.289373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.289373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.570845 (E_RNA) where: Base-Base interactions energy: -257.473 where: short stacking energy: -105.078 Base-Backbone interact. energy: -1.426 local terms energy: -125.671281 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -21.141 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: 473 Temperature: 0.900000 Total energy: -567.445231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.445231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.568829 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -160.685 Base-Backbone interact. energy: -1.852 local terms energy: -189.471878 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -46.413 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: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -524.206248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.206248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.569267 (E_RNA) where: Base-Base interactions energy: -359.709 where: short stacking energy: -154.790 Base-Backbone interact. energy: -1.544 local terms energy: -168.315821 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -500.508008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.508008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.441573 (E_RNA) where: Base-Base interactions energy: -347.119 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.362 local terms energy: -157.961097 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -468.828835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.828835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.335663 (E_RNA) where: Base-Base interactions energy: -302.950 where: short stacking energy: -149.901 Base-Backbone interact. energy: 0.473 local terms energy: -166.858254 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -40.151 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -463.799257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.799257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.274840 (E_RNA) where: Base-Base interactions energy: -304.271 where: short stacking energy: -125.264 Base-Backbone interact. energy: -0.113 local terms energy: -159.890955 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -32.000 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: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -447.103034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.103034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.704878 (E_RNA) where: Base-Base interactions energy: -295.194 where: short stacking energy: -133.680 Base-Backbone interact. energy: -0.315 local terms energy: -152.195737 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -428.112888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.112888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.630655 (E_RNA) where: Base-Base interactions energy: -290.058 where: short stacking energy: -136.628 Base-Backbone interact. energy: 0.167 local terms energy: -143.740156 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 5.518 (S_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: 473 Temperature: 1.250000 Total energy: -397.106635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.106635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.354486 (E_RNA) where: Base-Base interactions energy: -273.832 where: short stacking energy: -105.748 Base-Backbone interact. energy: 2.319 local terms energy: -125.842136 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -25.659 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: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -403.746110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.746110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.287617 (E_RNA) where: Base-Base interactions energy: -255.536 where: short stacking energy: -113.782 Base-Backbone interact. energy: -0.349 local terms energy: -148.402721 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -382.677527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.677527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.425765 (E_RNA) where: Base-Base interactions energy: -248.310 where: short stacking energy: -110.321 Base-Backbone interact. energy: -1.807 local terms energy: -133.308244 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -543.850256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.850256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.672809 (E_RNA) where: Base-Base interactions energy: -364.677 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.298 local terms energy: -185.697826 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 6.823 (S_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: 474 Temperature: 0.950000 Total energy: -540.756954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.756954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071966 (E_RNA) where: Base-Base interactions energy: -362.387 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.976 local terms energy: -177.708564 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -46.377 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: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -500.712761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.712761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.135242 (E_RNA) where: Base-Base interactions energy: -343.545 where: short stacking energy: -154.636 Base-Backbone interact. energy: 0.090 local terms energy: -161.680859 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 4.422 (S_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: 474 Temperature: 1.050000 Total energy: -464.836517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.836517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.967281 (E_RNA) where: Base-Base interactions energy: -322.619 where: short stacking energy: -154.354 Base-Backbone interact. energy: 0.060 local terms energy: -142.408740 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -41.417 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: 474 Temperature: 1.100000 Total energy: -461.922554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.922554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.116832 (E_RNA) where: Base-Base interactions energy: -306.851 where: short stacking energy: -127.791 Base-Backbone interact. energy: -0.183 local terms energy: -155.082529 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -38.402 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: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -448.696681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.696681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.122404 (E_RNA) where: Base-Base interactions energy: -303.329 where: short stacking energy: -126.134 Base-Backbone interact. energy: -0.224 local terms energy: -145.569421 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -415.536021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.536021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.828151 (E_RNA) where: Base-Base interactions energy: -276.375 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.185 local terms energy: -145.268038 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 6.292 (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: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -417.386657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.386657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.946275 (E_RNA) where: Base-Base interactions energy: -286.848 where: short stacking energy: -118.348 Base-Backbone interact. energy: -0.960 local terms energy: -130.138259 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -31.102 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: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -377.881710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.881710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.271859 (E_RNA) where: Base-Base interactions energy: -249.051 where: short stacking energy: -99.660 Base-Backbone interact. energy: -0.955 local terms energy: -128.265648 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -23.191 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: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -386.760289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.760289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.414947 (E_RNA) where: Base-Base interactions energy: -256.201 where: short stacking energy: -106.373 Base-Backbone interact. energy: -0.062 local terms energy: -131.152712 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -531.491528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.491528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.874688 (E_RNA) where: Base-Base interactions energy: -356.034 where: short stacking energy: -159.484 Base-Backbone interact. energy: -1.412 local terms energy: -180.429064 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 6.383 (S_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: 475 Temperature: 0.950000 Total energy: -529.423242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.742546 (E_RNA) where: Base-Base interactions energy: -357.750 where: short stacking energy: -155.884 Base-Backbone interact. energy: -1.586 local terms energy: -171.406707 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -493.244267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.244267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.163412 (E_RNA) where: Base-Base interactions energy: -327.782 where: short stacking energy: -149.232 Base-Backbone interact. energy: 0.266 local terms energy: -172.647050 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 6.919 (S_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: 475 Temperature: 1.050000 Total energy: -502.738311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.738311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.100827 (E_RNA) where: Base-Base interactions energy: -329.701 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.555 local terms energy: -172.844359 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -39.973 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: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -454.927661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.927661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.052221 (E_RNA) where: Base-Base interactions energy: -310.435 where: short stacking energy: -125.778 Base-Backbone interact. energy: 1.259 local terms energy: -145.876294 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -30.740 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: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -450.308587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.308587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.518566 (E_RNA) where: Base-Base interactions energy: -308.231 where: short stacking energy: -125.518 Base-Backbone interact. energy: 2.248 local terms energy: -145.535642 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -431.620290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.620290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.364637 (E_RNA) where: Base-Base interactions energy: -268.027 where: short stacking energy: -119.950 Base-Backbone interact. energy: -1.079 local terms energy: -170.258702 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 7.744 (S_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: 475 Temperature: 1.250000 Total energy: -414.594196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.594196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.044402 (E_RNA) where: Base-Base interactions energy: -282.558 where: short stacking energy: -126.409 Base-Backbone interact. energy: -0.775 local terms energy: -131.710792 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -388.486497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.486497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.130265 (E_RNA) where: Base-Base interactions energy: -252.357 where: short stacking energy: -109.958 Base-Backbone interact. energy: 1.494 local terms energy: -138.267786 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -382.169646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.169646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.239781 (E_RNA) where: Base-Base interactions energy: -255.957 where: short stacking energy: -100.844 Base-Backbone interact. energy: 0.015 local terms energy: -126.298038 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -22.911 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: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -532.474718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.438780 (E_RNA) where: Base-Base interactions energy: -362.412 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.152 local terms energy: -176.874900 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 6.964 (S_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: 476 Temperature: 0.950000 Total energy: -543.363698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.363698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951147 (E_RNA) where: Base-Base interactions energy: -374.789 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.779 local terms energy: -168.383397 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -513.254822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.254822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.239512 (E_RNA) where: Base-Base interactions energy: -346.552 where: short stacking energy: -149.039 Base-Backbone interact. energy: 1.866 local terms energy: -174.553768 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -491.784658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.784658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.013752 (E_RNA) where: Base-Base interactions energy: -340.539 where: short stacking energy: -132.864 Base-Backbone interact. energy: 2.471 local terms energy: -153.945382 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -34.149 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: 476 Temperature: 1.100000 Total energy: -461.630091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.630091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.819900 (E_RNA) where: Base-Base interactions energy: -309.803 where: short stacking energy: -128.732 Base-Backbone interact. energy: -0.646 local terms energy: -151.370744 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -27.536 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: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -426.386005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.386005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.152350 (E_RNA) where: Base-Base interactions energy: -279.774 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.447 local terms energy: -146.930374 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -406.504527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.504527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.782072 (E_RNA) where: Base-Base interactions energy: -259.252 where: short stacking energy: -108.180 Base-Backbone interact. energy: -0.346 local terms energy: -148.183727 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 1.278 (S_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: 476 Temperature: 1.250000 Total energy: -423.633007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.633007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.804771 (E_RNA) where: Base-Base interactions energy: -276.338 where: short stacking energy: -129.067 Base-Backbone interact. energy: -4.005 local terms energy: -149.461856 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 6.172 (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: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -390.206492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.206492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.856756 (E_RNA) where: Base-Base interactions energy: -256.085 where: short stacking energy: -99.733 Base-Backbone interact. energy: -0.730 local terms energy: -134.041947 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -381.745432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.745432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.004439 (E_RNA) where: Base-Base interactions energy: -247.122 where: short stacking energy: -110.353 Base-Backbone interact. energy: -1.212 local terms energy: -133.670695 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -24.385 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: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -553.923974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.923974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663813 (E_RNA) where: Base-Base interactions energy: -369.072 where: short stacking energy: -164.650 Base-Backbone interact. energy: -1.936 local terms energy: -188.655636 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 5.740 (S_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: 477 Temperature: 0.950000 Total energy: -551.436917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.584901 (E_RNA) where: Base-Base interactions energy: -366.898 where: short stacking energy: -156.953 Base-Backbone interact. energy: -1.514 local terms energy: -183.173219 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -43.540 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: 477 Temperature: 1.000000 Total energy: -506.736048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.736048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.397532 (E_RNA) where: Base-Base interactions energy: -349.736 where: short stacking energy: -149.041 Base-Backbone interact. energy: 0.537 local terms energy: -163.198335 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 5.661 (S_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: 477 Temperature: 1.050000 Total energy: -450.949867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.949867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.304435 (E_RNA) where: Base-Base interactions energy: -296.594 where: short stacking energy: -117.799 Base-Backbone interact. energy: -1.204 local terms energy: -153.505900 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -483.863247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.863247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.604265 (E_RNA) where: Base-Base interactions energy: -324.446 where: short stacking energy: -135.163 Base-Backbone interact. energy: -0.615 local terms energy: -159.543690 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -436.607188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.607188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.987318 (E_RNA) where: Base-Base interactions energy: -271.759 where: short stacking energy: -118.727 Base-Backbone interact. energy: -1.274 local terms energy: -163.954867 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -29.124 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: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -426.855611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.855611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.541266 (E_RNA) where: Base-Base interactions energy: -282.598 where: short stacking energy: -114.956 Base-Backbone interact. energy: -1.050 local terms energy: -144.892895 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -32.419 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: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -410.033116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.033116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.612396 (E_RNA) where: Base-Base interactions energy: -277.392 where: short stacking energy: -128.534 Base-Backbone interact. energy: 0.486 local terms energy: -139.706017 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 6.579 (S_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: -376.889742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.889742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.969727 (E_RNA) where: Base-Base interactions energy: -267.812 where: short stacking energy: -94.737 Base-Backbone interact. energy: -0.481 local terms energy: -108.676747 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -19.533 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: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -396.980859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.980859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.291247 (E_RNA) where: Base-Base interactions energy: -253.152 where: short stacking energy: -109.122 Base-Backbone interact. energy: 0.825 local terms energy: -144.963711 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -547.760968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.760968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733925 (E_RNA) where: Base-Base interactions energy: -373.683 where: short stacking energy: -154.909 Base-Backbone interact. energy: -1.446 local terms energy: -177.604629 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 4.973 (S_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: 478 Temperature: 0.950000 Total energy: -550.441138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.441138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135194 (E_RNA) where: Base-Base interactions energy: -374.266 where: short stacking energy: -164.412 Base-Backbone interact. energy: -1.335 local terms energy: -175.533907 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -507.583246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.583246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.010964 (E_RNA) where: Base-Base interactions energy: -344.588 where: short stacking energy: -141.849 Base-Backbone interact. energy: -0.147 local terms energy: -168.276040 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 5.428 (S_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: 478 Temperature: 1.050000 Total energy: -475.846844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.846844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.003723 (E_RNA) where: Base-Base interactions energy: -306.851 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.586 local terms energy: -168.566530 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -43.788 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -484.868708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.868708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.292410 (E_RNA) where: Base-Base interactions energy: -326.746 where: short stacking energy: -136.874 Base-Backbone interact. energy: -0.303 local terms energy: -158.243065 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -431.574002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.574002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.067045 (E_RNA) where: Base-Base interactions energy: -279.322 where: short stacking energy: -125.319 Base-Backbone interact. energy: 0.157 local terms energy: -152.901869 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -431.295866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.295866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.420579 (E_RNA) where: Base-Base interactions energy: -291.345 where: short stacking energy: -131.840 Base-Backbone interact. energy: -0.075 local terms energy: -146.000711 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 6.125 (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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -398.256399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.256399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.503977 (E_RNA) where: Base-Base interactions energy: -267.356 where: short stacking energy: -109.099 Base-Backbone interact. energy: -0.168 local terms energy: -130.979847 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -19.717 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: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -385.592077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.592077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.433132 (E_RNA) where: Base-Base interactions energy: -260.232 where: short stacking energy: -103.170 Base-Backbone interact. energy: -1.218 local terms energy: -124.983842 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -382.351811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.351811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.590585 (E_RNA) where: Base-Base interactions energy: -244.994 where: short stacking energy: -106.338 Base-Backbone interact. energy: 1.422 local terms energy: -142.019054 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -29.494 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: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -542.012115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.012115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.878458 (E_RNA) where: Base-Base interactions energy: -367.431 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.466 local terms energy: -179.981376 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 5.866 (S_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: 479 Temperature: 0.950000 Total energy: -540.456354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.456354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.646179 (E_RNA) where: Base-Base interactions energy: -379.067 where: short stacking energy: -149.618 Base-Backbone interact. energy: -1.043 local terms energy: -160.536671 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -504.590681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.590681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.740005 (E_RNA) where: Base-Base interactions energy: -342.070 where: short stacking energy: -149.580 Base-Backbone interact. energy: 0.549 local terms energy: -168.218913 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 5.149 (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: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -506.700638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.700638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.187401 (E_RNA) where: Base-Base interactions energy: -346.622 where: short stacking energy: -150.282 Base-Backbone interact. energy: -1.720 local terms energy: -158.846128 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -444.801529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.801529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.510663 (E_RNA) where: Base-Base interactions energy: -295.067 where: short stacking energy: -119.360 Base-Backbone interact. energy: -0.571 local terms energy: -149.873455 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -37.855 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: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -430.238071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.238071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.955425 (E_RNA) where: Base-Base interactions energy: -290.807 where: short stacking energy: -132.178 Base-Backbone interact. energy: -0.738 local terms energy: -144.410494 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 5.717 (S_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: 479 Temperature: 1.200000 Total energy: -427.794200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.794200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.066589 (E_RNA) where: Base-Base interactions energy: -293.409 where: short stacking energy: -114.844 Base-Backbone interact. energy: 0.260 local terms energy: -134.917416 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -391.732311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.732311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.291767 (E_RNA) where: Base-Base interactions energy: -255.715 where: short stacking energy: -102.026 Base-Backbone interact. energy: 1.536 local terms energy: -138.112458 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -389.188782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.188782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.520207 (E_RNA) where: Base-Base interactions energy: -263.592 where: short stacking energy: -115.449 Base-Backbone interact. energy: 0.137 local terms energy: -126.064489 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -27.521 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: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -356.680022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.680022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.361164 (E_RNA) where: Base-Base interactions energy: -240.180 where: short stacking energy: -89.319 Base-Backbone interact. energy: -0.960 local terms energy: -116.221045 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -543.855167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.855167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.032801 (E_RNA) where: Base-Base interactions energy: -362.560 where: short stacking energy: -163.933 Base-Backbone interact. energy: 0.048 local terms energy: -181.521311 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -44.239 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: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -528.570067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.570067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.818762 (E_RNA) where: Base-Base interactions energy: -353.177 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.209 local terms energy: -182.433335 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 7.249 (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: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -533.024068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.024068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.378642 (E_RNA) where: Base-Base interactions energy: -364.536 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.570 local terms energy: -168.272689 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -476.123589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.123589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.786517 (E_RNA) where: Base-Base interactions energy: -333.506 where: short stacking energy: -151.062 Base-Backbone interact. energy: 0.849 local terms energy: -150.129580 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 6.663 (S_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: 480 Temperature: 1.100000 Total energy: -469.971927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.971927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.415575 (E_RNA) where: Base-Base interactions energy: -315.689 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.211 local terms energy: -159.515505 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 5.444 (S_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: 480 Temperature: 1.150000 Total energy: -427.779454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.779454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.897314 (E_RNA) where: Base-Base interactions energy: -290.356 where: short stacking energy: -126.370 Base-Backbone interact. energy: -0.374 local terms energy: -137.167429 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -31.406 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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -420.580528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.580528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.869443 (E_RNA) where: Base-Base interactions energy: -270.644 where: short stacking energy: -119.073 Base-Backbone interact. energy: -0.319 local terms energy: -149.906558 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -37.341 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: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -398.679858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.679858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.392444 (E_RNA) where: Base-Base interactions energy: -266.500 where: short stacking energy: -113.992 Base-Backbone interact. energy: -0.220 local terms energy: -133.672319 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 1.713 (S_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: 480 Temperature: 1.300000 Total energy: -378.180113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.180113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.696838 (E_RNA) where: Base-Base interactions energy: -255.742 where: short stacking energy: -105.098 Base-Backbone interact. energy: -0.062 local terms energy: -122.893792 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -18.708 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: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -377.913267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.913267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.272858 (E_RNA) where: Base-Base interactions energy: -251.863 where: short stacking energy: -100.240 Base-Backbone interact. energy: 1.111 local terms energy: -127.520592 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -23.930 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: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -549.958264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.508775 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -169.437 Base-Backbone interact. energy: 0.602 local terms energy: -183.733823 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.368 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: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -552.459081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.459081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.622077 (E_RNA) where: Base-Base interactions energy: -374.376 where: short stacking energy: -161.415 Base-Backbone interact. energy: -1.725 local terms energy: -176.520960 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -48.481 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: 481 Temperature: 1.000000 Total energy: -504.098347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.098347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.845439 (E_RNA) where: Base-Base interactions energy: -353.530 where: short stacking energy: -145.454 Base-Backbone interact. energy: -0.591 local terms energy: -155.725039 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 5.747 (S_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: 481 Temperature: 1.050000 Total energy: -466.097078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.097078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.646923 (E_RNA) where: Base-Base interactions energy: -317.899 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.318 local terms energy: -155.429363 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 7.550 (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: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -454.564624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.564624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.986840 (E_RNA) where: Base-Base interactions energy: -317.266 where: short stacking energy: -134.830 Base-Backbone interact. energy: -0.584 local terms energy: -142.137293 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -437.654074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.654074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.877462 (E_RNA) where: Base-Base interactions energy: -275.186 where: short stacking energy: -124.589 Base-Backbone interact. energy: -0.411 local terms energy: -162.280293 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -35.076 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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -421.033726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.033726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.932691 (E_RNA) where: Base-Base interactions energy: -277.797 where: short stacking energy: -132.690 Base-Backbone interact. energy: -1.914 local terms energy: -142.221734 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -414.026555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.026555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.287327 (E_RNA) where: Base-Base interactions energy: -271.639 where: short stacking energy: -118.907 Base-Backbone interact. energy: 0.176 local terms energy: -142.824524 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -29.330 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: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -387.329956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.329956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.600930 (E_RNA) where: Base-Base interactions energy: -263.297 where: short stacking energy: -110.444 Base-Backbone interact. energy: 1.852 local terms energy: -126.155560 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -29.275 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: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -359.210018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.210018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.371374 (E_RNA) where: Base-Base interactions energy: -236.967 where: short stacking energy: -93.348 Base-Backbone interact. energy: -0.256 local terms energy: -123.147704 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 1.161 (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: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -544.383812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.383812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.572848 (E_RNA) where: Base-Base interactions energy: -369.329 where: short stacking energy: -169.003 Base-Backbone interact. energy: 3.060 local terms energy: -178.304559 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -550.698098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.698098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.900314 (E_RNA) where: Base-Base interactions energy: -379.392 where: short stacking energy: -159.106 Base-Backbone interact. energy: -2.564 local terms energy: -168.944234 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -45.372 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: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -510.738765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.738765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.653082 (E_RNA) where: Base-Base interactions energy: -342.792 where: short stacking energy: -151.009 Base-Backbone interact. energy: -1.295 local terms energy: -172.565475 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 5.914 (S_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: 482 Temperature: 1.050000 Total energy: -490.988062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.988062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.930589 (E_RNA) where: Base-Base interactions energy: -327.166 where: short stacking energy: -137.194 Base-Backbone interact. energy: 0.546 local terms energy: -170.311306 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 5.943 (S_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: -469.138959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.138959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.638402 (E_RNA) where: Base-Base interactions energy: -329.605 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.091 local terms energy: -145.942149 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 6.499 (S_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: 482 Temperature: 1.150000 Total energy: -427.469087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.469087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.832934 (E_RNA) where: Base-Base interactions energy: -276.507 where: short stacking energy: -132.595 Base-Backbone interact. energy: -0.807 local terms energy: -151.519398 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 1.364 (S_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: 482 Temperature: 1.200000 Total energy: -411.165322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.165322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.567345 (E_RNA) where: Base-Base interactions energy: -265.478 where: short stacking energy: -114.385 Base-Backbone interact. energy: 0.525 local terms energy: -146.613622 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -22.916 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -432.738025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.738025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.122644 (E_RNA) where: Base-Base interactions energy: -293.309 where: short stacking energy: -138.475 Base-Backbone interact. energy: -1.360 local terms energy: -138.453672 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -33.029 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: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -415.999689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.999689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.663346 (E_RNA) where: Base-Base interactions energy: -269.163 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.598 local terms energy: -146.902699 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -28.561 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: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -360.169332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.169332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.765318 (E_RNA) where: Base-Base interactions energy: -242.891 where: short stacking energy: -103.309 Base-Backbone interact. energy: -0.435 local terms energy: -117.439161 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -24.143 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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -552.032941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.032941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.551923 (E_RNA) where: Base-Base interactions energy: -361.646 where: short stacking energy: -164.663 Base-Backbone interact. energy: -1.250 local terms energy: -189.656398 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -513.227209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.227209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.868374 (E_RNA) where: Base-Base interactions energy: -359.307 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.638 local terms energy: -158.923235 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 5.641 (S_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: -522.854739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.854739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.064188 (E_RNA) where: Base-Base interactions energy: -350.190 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.233 local terms energy: -172.640993 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -487.758901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.758901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.768241 (E_RNA) where: Base-Base interactions energy: -321.993 where: short stacking energy: -150.572 Base-Backbone interact. energy: 0.111 local terms energy: -170.886154 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 5.009 (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: 483 Temperature: 1.100000 Total energy: -464.337686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.337686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.233075 (E_RNA) where: Base-Base interactions energy: -318.406 where: short stacking energy: -137.194 Base-Backbone interact. energy: 1.064 local terms energy: -152.891477 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 5.895 (S_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: 483 Temperature: 1.150000 Total energy: -432.813268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.813268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.343896 (E_RNA) where: Base-Base interactions energy: -291.136 where: short stacking energy: -126.617 Base-Backbone interact. energy: -0.196 local terms energy: -142.012045 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -31.468 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: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -445.338428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.338428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.033570 (E_RNA) where: Base-Base interactions energy: -281.202 where: short stacking energy: -135.144 Base-Backbone interact. energy: -1.058 local terms energy: -163.774184 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -39.285 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: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -389.397971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.397971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.887245 (E_RNA) where: Base-Base interactions energy: -250.927 where: short stacking energy: -104.858 Base-Backbone interact. energy: 1.164 local terms energy: -140.124615 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -403.132387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.132387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.455093 (E_RNA) where: Base-Base interactions energy: -262.925 where: short stacking energy: -108.909 Base-Backbone interact. energy: -0.702 local terms energy: -139.828225 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -25.226 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: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -379.275327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.275327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.671824 (E_RNA) where: Base-Base interactions energy: -259.841 where: short stacking energy: -113.967 Base-Backbone interact. energy: -0.562 local terms energy: -119.269320 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -22.795 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: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -545.156561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.156561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.771038 (E_RNA) where: Base-Base interactions energy: -368.511 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.129 local terms energy: -177.131352 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -525.642867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.642867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.315531 (E_RNA) where: Base-Base interactions energy: -350.033 where: short stacking energy: -145.475 Base-Backbone interact. energy: -1.051 local terms energy: -181.231643 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 6.673 (S_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: -530.454298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.454298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.598049 (E_RNA) where: Base-Base interactions energy: -359.795 where: short stacking energy: -149.260 Base-Backbone interact. energy: -1.338 local terms energy: -169.465016 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -42.785 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -499.067682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.067682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.045203 (E_RNA) where: Base-Base interactions energy: -339.438 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.267 local terms energy: -164.340496 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 4.978 (S_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: 484 Temperature: 1.100000 Total energy: -484.774666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.774666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.545991 (E_RNA) where: Base-Base interactions energy: -335.878 where: short stacking energy: -134.870 Base-Backbone interact. energy: 2.983 local terms energy: -157.651007 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -435.932422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.932422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.581948 (E_RNA) where: Base-Base interactions energy: -276.661 where: short stacking energy: -111.206 Base-Backbone interact. energy: 0.009 local terms energy: -159.930445 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -411.891795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.891795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.070472 (E_RNA) where: Base-Base interactions energy: -267.132 where: short stacking energy: -107.934 Base-Backbone interact. energy: -1.656 local terms energy: -143.282352 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -26.311 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: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -412.065808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.065808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.109177 (E_RNA) where: Base-Base interactions energy: -275.217 where: short stacking energy: -122.262 Base-Backbone interact. energy: -0.113 local terms energy: -137.779234 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 1.043 (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: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -365.031361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.031361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.880360 (E_RNA) where: Base-Base interactions energy: -238.850 where: short stacking energy: -89.371 Base-Backbone interact. energy: 0.489 local terms energy: -127.519511 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -386.631797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.631797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.819856 (E_RNA) where: Base-Base interactions energy: -267.691 where: short stacking energy: -109.098 Base-Backbone interact. energy: 2.371 local terms energy: -121.500198 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -24.737 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: 485 Temperature: 0.900000 Total energy: -553.843588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.118148 (E_RNA) where: Base-Base interactions energy: -372.900 where: short stacking energy: -154.874 Base-Backbone interact. energy: -1.469 local terms energy: -179.748462 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -521.092887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.092887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.693687 (E_RNA) where: Base-Base interactions energy: -361.043 where: short stacking energy: -151.422 Base-Backbone interact. energy: 0.043 local terms energy: -166.693804 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 6.601 (S_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: 485 Temperature: 1.000000 Total energy: -513.645719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.645719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.198802 (E_RNA) where: Base-Base interactions energy: -347.016 where: short stacking energy: -134.979 Base-Backbone interact. energy: -0.594 local terms energy: -166.588867 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -39.033 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: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -479.790211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.790211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.145309 (E_RNA) where: Base-Base interactions energy: -333.025 where: short stacking energy: -141.376 Base-Backbone interact. energy: 0.725 local terms energy: -153.844911 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -488.299210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.299210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.938107 (E_RNA) where: Base-Base interactions energy: -328.045 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.367 local terms energy: -165.526846 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 5.639 (S_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: 485 Temperature: 1.150000 Total energy: -417.772490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.772490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.892812 (E_RNA) where: Base-Base interactions energy: -281.948 where: short stacking energy: -111.503 Base-Backbone interact. energy: -2.417 local terms energy: -133.527722 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -21.311 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: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -420.212204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.212204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.747844 (E_RNA) where: Base-Base interactions energy: -270.438 where: short stacking energy: -118.378 Base-Backbone interact. energy: 1.893 local terms energy: -152.203344 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -414.800781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.800781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.068843 (E_RNA) where: Base-Base interactions energy: -277.238 where: short stacking energy: -124.001 Base-Backbone interact. energy: -1.156 local terms energy: -137.674215 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -408.072837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.072837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.801821 (E_RNA) where: Base-Base interactions energy: -269.126 where: short stacking energy: -110.171 Base-Backbone interact. energy: -1.492 local terms energy: -138.184032 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -32.601 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: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -383.162941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.162941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.393985 (E_RNA) where: Base-Base interactions energy: -253.589 where: short stacking energy: -103.432 Base-Backbone interact. energy: 1.197 local terms energy: -131.001468 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -544.521399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.521399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.555936 (E_RNA) where: Base-Base interactions energy: -370.508 where: short stacking energy: -154.984 Base-Backbone interact. energy: 0.480 local terms energy: -174.528308 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -45.648 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: 486 Temperature: 0.950000 Total energy: -516.492085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.492085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.131618 (E_RNA) where: Base-Base interactions energy: -355.504 where: short stacking energy: -151.729 Base-Backbone interact. energy: -1.094 local terms energy: -165.534010 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 5.640 (S_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: 486 Temperature: 1.000000 Total energy: -528.612069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.612069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.681702 (E_RNA) where: Base-Base interactions energy: -360.462 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.072 local terms energy: -168.147520 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -44.128 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: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -486.218770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.218770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.610494 (E_RNA) where: Base-Base interactions energy: -342.337 where: short stacking energy: -147.771 Base-Backbone interact. energy: 4.143 local terms energy: -153.416388 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -438.944291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.944291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.113975 (E_RNA) where: Base-Base interactions energy: -292.678 where: short stacking energy: -126.176 Base-Backbone interact. energy: -0.170 local terms energy: -146.266269 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -26.706 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: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -449.996456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.996456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.852901 (E_RNA) where: Base-Base interactions energy: -299.983 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.948 local terms energy: -154.921026 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 5.856 (S_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: 486 Temperature: 1.200000 Total energy: -426.372820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.372820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.009373 (E_RNA) where: Base-Base interactions energy: -278.490 where: short stacking energy: -128.492 Base-Backbone interact. energy: -0.402 local terms energy: -149.116642 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -396.240030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.240030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.444313 (E_RNA) where: Base-Base interactions energy: -272.240 where: short stacking energy: -107.506 Base-Backbone interact. energy: -0.467 local terms energy: -123.736749 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -393.736723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.736723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.126875 (E_RNA) where: Base-Base interactions energy: -264.326 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.344 local terms energy: -129.457112 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -22.671 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: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -385.861612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.861612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.574394 (E_RNA) where: Base-Base interactions energy: -252.780 where: short stacking energy: -104.094 Base-Backbone interact. energy: 2.116 local terms energy: -135.910645 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -534.686171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.686171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.906169 (E_RNA) where: Base-Base interactions energy: -361.228 where: short stacking energy: -155.740 Base-Backbone interact. energy: 1.663 local terms energy: -175.341242 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -543.814199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.814199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.943011 (E_RNA) where: Base-Base interactions energy: -358.589 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.452 local terms energy: -184.902178 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -513.700394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.700394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.699531 (E_RNA) where: Base-Base interactions energy: -345.751 where: short stacking energy: -142.976 Base-Backbone interact. energy: -1.046 local terms energy: -172.902548 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 5.999 (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: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -497.159703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.159703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.284529 (E_RNA) where: Base-Base interactions energy: -345.548 where: short stacking energy: -140.992 Base-Backbone interact. energy: 0.660 local terms energy: -157.396720 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 5.125 (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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -436.267564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.267564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.914936 (E_RNA) where: Base-Base interactions energy: -272.601 where: short stacking energy: -112.725 Base-Backbone interact. energy: -0.789 local terms energy: -163.524984 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -463.336299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.336299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.385788 (E_RNA) where: Base-Base interactions energy: -287.986 where: short stacking energy: -147.671 Base-Backbone interact. energy: -0.388 local terms energy: -181.012151 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 6.049 (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: 487 Temperature: 1.200000 Total energy: -422.483318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.483318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.715159 (E_RNA) where: Base-Base interactions energy: -277.405 where: short stacking energy: -125.872 Base-Backbone interact. energy: 0.257 local terms energy: -145.566850 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -27.980 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: 487 Temperature: 1.250000 Total energy: -438.245803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.245803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.470478 (E_RNA) where: Base-Base interactions energy: -295.470 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.226 local terms energy: -142.773803 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -27.165 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: 487 Temperature: 1.300000 Total energy: -414.659375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.659375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.127337 (E_RNA) where: Base-Base interactions energy: -279.196 where: short stacking energy: -115.643 Base-Backbone interact. energy: -1.277 local terms energy: -134.654084 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -396.414231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.414231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.015504 (E_RNA) where: Base-Base interactions energy: -249.145 where: short stacking energy: -110.038 Base-Backbone interact. energy: -0.489 local terms energy: -147.382147 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -555.323258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.323258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.437767 (E_RNA) where: Base-Base interactions energy: -375.095 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.618 local terms energy: -179.725143 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -48.636 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: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -538.246149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.246149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.894140 (E_RNA) where: Base-Base interactions energy: -359.378 where: short stacking energy: -150.842 Base-Backbone interact. energy: -1.379 local terms energy: -178.137101 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -516.533535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.533535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.169680 (E_RNA) where: Base-Base interactions energy: -347.574 where: short stacking energy: -147.847 Base-Backbone interact. energy: -0.074 local terms energy: -174.521338 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -483.966327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.966327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.296668 (E_RNA) where: Base-Base interactions energy: -331.487 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.228 local terms energy: -158.581463 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -455.037926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.037926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.876951 (E_RNA) where: Base-Base interactions energy: -296.971 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.853 local terms energy: -164.052817 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 6.839 (S_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: 488 Temperature: 1.150000 Total energy: -435.255965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.255965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.827541 (E_RNA) where: Base-Base interactions energy: -296.109 where: short stacking energy: -129.059 Base-Backbone interact. energy: -0.411 local terms energy: -139.307473 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -30.373 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: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -423.568455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.568455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.963591 (E_RNA) where: Base-Base interactions energy: -273.239 where: short stacking energy: -119.640 Base-Backbone interact. energy: -0.880 local terms energy: -149.844877 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -397.097302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.097302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.260859 (E_RNA) where: Base-Base interactions energy: -259.435 where: short stacking energy: -119.260 Base-Backbone interact. energy: 0.500 local terms energy: -138.325996 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -31.343 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: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -374.917863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.917863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.610948 (E_RNA) where: Base-Base interactions energy: -243.478 where: short stacking energy: -109.632 Base-Backbone interact. energy: -0.091 local terms energy: -134.041346 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 2.693 (S_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: 488 Temperature: 1.350000 Total energy: -389.951192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.951192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.802457 (E_RNA) where: Base-Base interactions energy: -270.381 where: short stacking energy: -108.870 Base-Backbone interact. energy: -0.081 local terms energy: -120.340778 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -549.549308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.549308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.780082 (E_RNA) where: Base-Base interactions energy: -362.413 where: short stacking energy: -161.204 Base-Backbone interact. energy: 0.301 local terms energy: -187.668436 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -46.080 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: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -514.953493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.953493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.397041 (E_RNA) where: Base-Base interactions energy: -348.606 where: short stacking energy: -142.525 Base-Backbone interact. energy: -1.163 local terms energy: -171.628595 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -507.766242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.766242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.090658 (E_RNA) where: Base-Base interactions energy: -337.162 where: short stacking energy: -137.519 Base-Backbone interact. energy: -1.262 local terms energy: -169.666996 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -37.613 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: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -484.860768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.860768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.456678 (E_RNA) where: Base-Base interactions energy: -331.467 where: short stacking energy: -146.212 Base-Backbone interact. energy: 0.155 local terms energy: -159.144474 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 5.596 (S_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: 489 Temperature: 1.100000 Total energy: -480.412889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.412889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.467726 (E_RNA) where: Base-Base interactions energy: -307.662 where: short stacking energy: -142.330 Base-Backbone interact. energy: -0.939 local terms energy: -178.867003 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 7.055 (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: 489 Temperature: 1.150000 Total energy: -441.668953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.668953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.157040 (E_RNA) where: Base-Base interactions energy: -282.517 where: short stacking energy: -126.475 Base-Backbone interact. energy: -0.750 local terms energy: -158.889550 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -421.943334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.943334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.718481 (E_RNA) where: Base-Base interactions energy: -272.477 where: short stacking energy: -121.242 Base-Backbone interact. energy: -0.131 local terms energy: -150.111117 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -422.361442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.361442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.954801 (E_RNA) where: Base-Base interactions energy: -270.234 where: short stacking energy: -121.995 Base-Backbone interact. energy: -0.136 local terms energy: -152.585168 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -394.268273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.268273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.549101 (E_RNA) where: Base-Base interactions energy: -260.091 where: short stacking energy: -108.725 Base-Backbone interact. energy: -1.011 local terms energy: -133.447118 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -27.912 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: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -388.114545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.114545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.899044 (E_RNA) where: Base-Base interactions energy: -247.561 where: short stacking energy: -106.950 Base-Backbone interact. energy: -2.684 local terms energy: -138.653410 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -522.938738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.938738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.745049 (E_RNA) where: Base-Base interactions energy: -360.222 where: short stacking energy: -156.858 Base-Backbone interact. energy: -1.211 local terms energy: -167.312124 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 5.806 (S_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: 490 Temperature: 0.950000 Total energy: -536.479313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.479313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.479313 (E_RNA) where: Base-Base interactions energy: -366.703 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.188 local terms energy: -169.588310 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.000 (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: 490 Temperature: 1.000000 Total energy: -519.434883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.434883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.039232 (E_RNA) where: Base-Base interactions energy: -348.302 where: short stacking energy: -148.581 Base-Backbone interact. energy: 0.580 local terms energy: -172.317087 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -499.919134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.919134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.407832 (E_RNA) where: Base-Base interactions energy: -336.866 where: short stacking energy: -146.757 Base-Backbone interact. energy: 1.338 local terms energy: -169.879420 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -34.936 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: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -454.137269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.137269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.596050 (E_RNA) where: Base-Base interactions energy: -286.118 where: short stacking energy: -126.576 Base-Backbone interact. energy: -0.242 local terms energy: -173.235934 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 5.459 (S_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: 490 Temperature: 1.150000 Total energy: -421.810200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.810200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.255815 (E_RNA) where: Base-Base interactions energy: -283.768 where: short stacking energy: -139.646 Base-Backbone interact. energy: -0.830 local terms energy: -138.657579 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 1.446 (S_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: 490 Temperature: 1.200000 Total energy: -409.298975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.298975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.550823 (E_RNA) where: Base-Base interactions energy: -280.064 where: short stacking energy: -119.956 Base-Backbone interact. energy: -0.189 local terms energy: -129.297781 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -28.281 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: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -412.919660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.919660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.986088 (E_RNA) where: Base-Base interactions energy: -269.412 where: short stacking energy: -110.354 Base-Backbone interact. energy: -0.233 local terms energy: -143.341027 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -25.965 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: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -402.648888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.648888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.511884 (E_RNA) where: Base-Base interactions energy: -256.699 where: short stacking energy: -109.846 Base-Backbone interact. energy: -0.412 local terms energy: -146.400605 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -393.173964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.173964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.461515 (E_RNA) where: Base-Base interactions energy: -261.384 where: short stacking energy: -103.261 Base-Backbone interact. energy: -0.466 local terms energy: -131.611702 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -20.266 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: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -521.494811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.494811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.485788 (E_RNA) where: Base-Base interactions energy: -350.771 where: short stacking energy: -147.139 Base-Backbone interact. energy: 0.467 local terms energy: -177.181633 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 5.991 (S_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: -533.797147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.797147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.333836 (E_RNA) where: Base-Base interactions energy: -361.747 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.556 local terms energy: -172.031369 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -48.895 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: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -515.781212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.781212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.453318 (E_RNA) where: Base-Base interactions energy: -352.432 where: short stacking energy: -148.646 Base-Backbone interact. energy: -0.721 local terms energy: -163.300028 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -497.069958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.069958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.278736 (E_RNA) where: Base-Base interactions energy: -325.945 where: short stacking energy: -140.176 Base-Backbone interact. energy: 0.809 local terms energy: -178.142753 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 6.209 (S_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: 491 Temperature: 1.100000 Total energy: -468.306283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.306283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.159082 (E_RNA) where: Base-Base interactions energy: -304.557 where: short stacking energy: -136.749 Base-Backbone interact. energy: -0.702 local terms energy: -168.900542 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 5.853 (S_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: 491 Temperature: 1.150000 Total energy: -415.077999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.077999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.378816 (E_RNA) where: Base-Base interactions energy: -268.593 where: short stacking energy: -113.013 Base-Backbone interact. energy: -1.548 local terms energy: -145.238493 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -23.702 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: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -437.224208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.224208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.379444 (E_RNA) where: Base-Base interactions energy: -293.395 where: short stacking energy: -128.047 Base-Backbone interact. energy: -0.654 local terms energy: -143.330384 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -24.566 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: 491 Temperature: 1.250000 Total energy: -416.118503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.118503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.512637 (E_RNA) where: Base-Base interactions energy: -272.059 where: short stacking energy: -119.728 Base-Backbone interact. energy: -0.308 local terms energy: -144.145796 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -379.225533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.225533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.448910 (E_RNA) where: Base-Base interactions energy: -261.736 where: short stacking energy: -104.444 Base-Backbone interact. energy: -1.174 local terms energy: -116.539079 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -25.790 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: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -393.507877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.507877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.676989 (E_RNA) where: Base-Base interactions energy: -260.868 where: short stacking energy: -108.635 Base-Backbone interact. energy: 1.323 local terms energy: -134.131997 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -28.366 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -555.949845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.949845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.313376 (E_RNA) where: Base-Base interactions energy: -371.842 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.479 local terms energy: -183.992529 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -504.699811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.699811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.648338 (E_RNA) where: Base-Base interactions energy: -340.128 where: short stacking energy: -149.231 Base-Backbone interact. energy: -0.226 local terms energy: -171.294006 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 6.949 (S_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: 492 Temperature: 1.000000 Total energy: -537.963423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.963423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.349131 (E_RNA) where: Base-Base interactions energy: -358.744 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.203 local terms energy: -179.402046 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -45.928 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: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -487.596270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.596270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.194936 (E_RNA) where: Base-Base interactions energy: -340.405 where: short stacking energy: -140.546 Base-Backbone interact. energy: 1.584 local terms energy: -155.373419 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -443.231860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.231860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.974436 (E_RNA) where: Base-Base interactions energy: -285.065 where: short stacking energy: -131.200 Base-Backbone interact. energy: -0.829 local terms energy: -158.081178 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -450.478960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.478960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.093597 (E_RNA) where: Base-Base interactions energy: -299.598 where: short stacking energy: -132.410 Base-Backbone interact. energy: -1.854 local terms energy: -155.641485 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -442.947671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.947671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.822487 (E_RNA) where: Base-Base interactions energy: -307.002 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.805 local terms energy: -136.015401 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -425.559592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.559592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.211688 (E_RNA) where: Base-Base interactions energy: -282.770 where: short stacking energy: -128.924 Base-Backbone interact. energy: 2.863 local terms energy: -146.304816 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -418.821989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.821989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.076400 (E_RNA) where: Base-Base interactions energy: -285.432 where: short stacking energy: -119.704 Base-Backbone interact. energy: 0.863 local terms energy: -136.506563 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -373.549763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.549763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.479070 (E_RNA) where: Base-Base interactions energy: -250.456 where: short stacking energy: -118.229 Base-Backbone interact. energy: -0.537 local terms energy: -123.485959 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -543.433459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.433459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.749283 (E_RNA) where: Base-Base interactions energy: -350.109 where: short stacking energy: -145.935 Base-Backbone interact. energy: -1.091 local terms energy: -192.549444 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -531.629463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.629463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.365291 (E_RNA) where: Base-Base interactions energy: -356.102 where: short stacking energy: -154.072 Base-Backbone interact. energy: -1.479 local terms energy: -174.784414 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -509.372729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.372729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.445006 (E_RNA) where: Base-Base interactions energy: -353.862 where: short stacking energy: -154.062 Base-Backbone interact. energy: -1.108 local terms energy: -160.474848 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 6.072 (S_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: 493 Temperature: 1.050000 Total energy: -488.162602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.162602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.908007 (E_RNA) where: Base-Base interactions energy: -329.871 where: short stacking energy: -142.276 Base-Backbone interact. energy: 0.369 local terms energy: -165.406447 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -458.020006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.020006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.268791 (E_RNA) where: Base-Base interactions energy: -297.688 where: short stacking energy: -135.133 Base-Backbone interact. energy: -0.335 local terms energy: -160.246019 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -38.195 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: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -449.212999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.212999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.720582 (E_RNA) where: Base-Base interactions energy: -314.920 where: short stacking energy: -122.185 Base-Backbone interact. energy: 0.502 local terms energy: -135.302425 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -435.816383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.816383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.118022 (E_RNA) where: Base-Base interactions energy: -286.761 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.250 local terms energy: -155.107504 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 6.302 (S_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: 493 Temperature: 1.250000 Total energy: -418.606513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.606513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.141945 (E_RNA) where: Base-Base interactions energy: -283.687 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.196 local terms energy: -136.259709 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 1.535 (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: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -401.028477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.028477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.310799 (E_RNA) where: Base-Base interactions energy: -262.368 where: short stacking energy: -107.980 Base-Backbone interact. energy: 0.703 local terms energy: -139.646479 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -382.736197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.736197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.083801 (E_RNA) where: Base-Base interactions energy: -257.100 where: short stacking energy: -105.208 Base-Backbone interact. energy: -0.231 local terms energy: -125.752489 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -539.780482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.780482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.035960 (E_RNA) where: Base-Base interactions energy: -345.462 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.507 local terms energy: -194.066946 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -47.878 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: 494 Temperature: 0.950000 Total energy: -510.926896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.926896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.155740 (E_RNA) where: Base-Base interactions energy: -341.143 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.790 local terms energy: -169.222480 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -42.654 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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -533.249594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.249594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.012965 (E_RNA) where: Base-Base interactions energy: -360.081 where: short stacking energy: -158.101 Base-Backbone interact. energy: 0.443 local terms energy: -179.375016 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 5.763 (S_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: 494 Temperature: 1.050000 Total energy: -484.007684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.007684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.755137 (E_RNA) where: Base-Base interactions energy: -319.427 where: short stacking energy: -133.788 Base-Backbone interact. energy: -1.111 local terms energy: -169.217592 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 5.747 (S_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: 494 Temperature: 1.100000 Total energy: -441.094960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.094960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.469039 (E_RNA) where: Base-Base interactions energy: -291.972 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.912 local terms energy: -148.584756 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -421.492857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.492857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.195253 (E_RNA) where: Base-Base interactions energy: -279.635 where: short stacking energy: -116.638 Base-Backbone interact. energy: -2.059 local terms energy: -140.501187 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -415.280892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.280892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.539305 (E_RNA) where: Base-Base interactions energy: -286.179 where: short stacking energy: -125.972 Base-Backbone interact. energy: -0.299 local terms energy: -134.060535 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 5.258 (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: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -397.123729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.123729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400870 (E_RNA) where: Base-Base interactions energy: -277.263 where: short stacking energy: -121.634 Base-Backbone interact. energy: -0.809 local terms energy: -119.329122 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -24.911 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: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -408.990947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.990947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.134895 (E_RNA) where: Base-Base interactions energy: -281.029 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.227 local terms energy: -127.879275 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -29.578 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: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -376.477344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.477344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.752542 (E_RNA) where: Base-Base interactions energy: -249.846 where: short stacking energy: -110.495 Base-Backbone interact. energy: 2.177 local terms energy: -129.083788 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -29.681 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: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -543.811711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.811711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.501060 (E_RNA) where: Base-Base interactions energy: -361.581 where: short stacking energy: -155.410 Base-Backbone interact. energy: -1.438 local terms energy: -181.481760 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -521.317257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.317257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.560745 (E_RNA) where: Base-Base interactions energy: -347.199 where: short stacking energy: -146.915 Base-Backbone interact. energy: 1.466 local terms energy: -175.827799 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -43.589 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: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -478.658655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.658655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.100103 (E_RNA) where: Base-Base interactions energy: -331.549 where: short stacking energy: -133.732 Base-Backbone interact. energy: 1.483 local terms energy: -155.034106 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 6.441 (S_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: 495 Temperature: 1.050000 Total energy: -475.435811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.435811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.906779 (E_RNA) where: Base-Base interactions energy: -329.011 where: short stacking energy: -140.251 Base-Backbone interact. energy: -1.009 local terms energy: -150.886650 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 5.471 (S_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: 495 Temperature: 1.100000 Total energy: -471.339028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.339028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.439408 (E_RNA) where: Base-Base interactions energy: -302.320 where: short stacking energy: -138.627 Base-Backbone interact. energy: 0.083 local terms energy: -169.202322 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -42.490 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: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -444.707106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.707106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.722976 (E_RNA) where: Base-Base interactions energy: -298.317 where: short stacking energy: -129.514 Base-Backbone interact. energy: 1.163 local terms energy: -154.568892 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 7.016 (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: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -425.045673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.045673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.113283 (E_RNA) where: Base-Base interactions energy: -286.171 where: short stacking energy: -110.188 Base-Backbone interact. energy: -0.591 local terms energy: -138.351189 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -24.502 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: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -398.039907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.039907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.428375 (E_RNA) where: Base-Base interactions energy: -272.409 where: short stacking energy: -115.547 Base-Backbone interact. energy: 0.285 local terms energy: -126.304414 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -394.071577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.071577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.487703 (E_RNA) where: Base-Base interactions energy: -255.973 where: short stacking energy: -115.431 Base-Backbone interact. energy: -0.898 local terms energy: -137.616645 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -375.586362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.586362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.795668 (E_RNA) where: Base-Base interactions energy: -239.521 where: short stacking energy: -97.489 Base-Backbone interact. energy: -0.144 local terms energy: -136.131546 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -20.067 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: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -542.973482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.973482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.231547 (E_RNA) where: Base-Base interactions energy: -365.210 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.382 local terms energy: -177.639510 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -42.497 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: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -547.531406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.531406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.741879 (E_RNA) where: Base-Base interactions energy: -358.230 where: short stacking energy: -164.627 Base-Backbone interact. energy: -2.910 local terms energy: -186.601364 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.180 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: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -502.643765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.643765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.950193 (E_RNA) where: Base-Base interactions energy: -341.701 where: short stacking energy: -138.544 Base-Backbone interact. energy: -0.884 local terms energy: -165.364746 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -476.830728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.830728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.587810 (E_RNA) where: Base-Base interactions energy: -328.924 where: short stacking energy: -136.599 Base-Backbone interact. energy: 0.070 local terms energy: -154.734260 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 6.757 (S_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: 496 Temperature: 1.100000 Total energy: -451.009557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.009557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.207134 (E_RNA) where: Base-Base interactions energy: -300.447 where: short stacking energy: -134.950 Base-Backbone interact. energy: 1.077 local terms energy: -151.836993 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -430.740505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.740505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.636277 (E_RNA) where: Base-Base interactions energy: -288.180 where: short stacking energy: -140.626 Base-Backbone interact. energy: -1.093 local terms energy: -148.363090 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 6.896 (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: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -427.795648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.795648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.410815 (E_RNA) where: Base-Base interactions energy: -281.271 where: short stacking energy: -110.600 Base-Backbone interact. energy: -1.925 local terms energy: -146.215231 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 1.615 (S_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: 496 Temperature: 1.250000 Total energy: -421.990413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.990413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.039069 (E_RNA) where: Base-Base interactions energy: -281.291 where: short stacking energy: -118.930 Base-Backbone interact. energy: 0.408 local terms energy: -142.156178 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -387.196374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.196374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.557940 (E_RNA) where: Base-Base interactions energy: -251.232 where: short stacking energy: -103.724 Base-Backbone interact. energy: -0.907 local terms energy: -135.418284 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -19.376 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: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -359.288166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.288166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.693861 (E_RNA) where: Base-Base interactions energy: -245.628 where: short stacking energy: -108.769 Base-Backbone interact. energy: -0.906 local terms energy: -120.160059 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 7.406 (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: 497 Temperature: 0.900000 Total energy: -543.418423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.418423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.677765 (E_RNA) where: Base-Base interactions energy: -372.118 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.983 local terms energy: -170.576474 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -42.142 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: 497 Temperature: 0.950000 Total energy: -536.201240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.201240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.255644 (E_RNA) where: Base-Base interactions energy: -351.864 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.992 local terms energy: -183.399354 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -44.550 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: 497 Temperature: 1.000000 Total energy: -513.189018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.189018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.566917 (E_RNA) where: Base-Base interactions energy: -345.805 where: short stacking energy: -139.695 Base-Backbone interact. energy: -0.990 local terms energy: -172.772278 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -453.825850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.825850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.243778 (E_RNA) where: Base-Base interactions energy: -299.886 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.839 local terms energy: -153.519173 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -479.714799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.714799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.415029 (E_RNA) where: Base-Base interactions energy: -319.419 where: short stacking energy: -139.511 Base-Backbone interact. energy: 0.367 local terms energy: -167.362727 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 6.700 (S_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: 497 Temperature: 1.150000 Total energy: -429.416147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.416147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.605147 (E_RNA) where: Base-Base interactions energy: -288.720 where: short stacking energy: -116.621 Base-Backbone interact. energy: -0.141 local terms energy: -140.743496 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -29.504 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: 497 Temperature: 1.200000 Total energy: -421.751149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.751149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.694417 (E_RNA) where: Base-Base interactions energy: -278.100 where: short stacking energy: -120.751 Base-Backbone interact. energy: -0.656 local terms energy: -147.938680 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 4.943 (S_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: 497 Temperature: 1.250000 Total energy: -407.488175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.488175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.336304 (E_RNA) where: Base-Base interactions energy: -262.421 where: short stacking energy: -107.003 Base-Backbone interact. energy: 0.943 local terms energy: -146.858102 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -389.365988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.365988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.408480 (E_RNA) where: Base-Base interactions energy: -254.905 where: short stacking energy: -109.127 Base-Backbone interact. energy: -0.198 local terms energy: -135.305659 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -368.983161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.983161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.595361 (E_RNA) where: Base-Base interactions energy: -238.274 where: short stacking energy: -97.198 Base-Backbone interact. energy: -0.482 local terms energy: -130.839106 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -559.208684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.208684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.034762 (E_RNA) where: Base-Base interactions energy: -380.953 where: short stacking energy: -165.049 Base-Backbone interact. energy: -1.310 local terms energy: -177.771752 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.150 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: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -538.446061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.446061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.728216 (E_RNA) where: Base-Base interactions energy: -370.732 where: short stacking energy: -163.281 Base-Backbone interact. energy: -1.439 local terms energy: -166.557350 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -46.902 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: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -514.780401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.780401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.508368 (E_RNA) where: Base-Base interactions energy: -350.430 where: short stacking energy: -151.225 Base-Backbone interact. energy: -1.112 local terms energy: -168.967024 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -454.149530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.149530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.387384 (E_RNA) where: Base-Base interactions energy: -289.876 where: short stacking energy: -126.104 Base-Backbone interact. energy: 0.850 local terms energy: -165.361761 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -458.377387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.377387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.427079 (E_RNA) where: Base-Base interactions energy: -296.429 where: short stacking energy: -135.776 Base-Backbone interact. energy: -1.132 local terms energy: -160.866266 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -36.322 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: 498 Temperature: 1.150000 Total energy: -460.594796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.594796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.014839 (E_RNA) where: Base-Base interactions energy: -327.714 where: short stacking energy: -130.893 Base-Backbone interact. energy: 0.280 local terms energy: -139.580882 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -421.787602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.787602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.988676 (E_RNA) where: Base-Base interactions energy: -277.089 where: short stacking energy: -117.072 Base-Backbone interact. energy: -0.278 local terms energy: -144.621489 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -29.183 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: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -430.244313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.244313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.266175 (E_RNA) where: Base-Base interactions energy: -291.221 where: short stacking energy: -118.996 Base-Backbone interact. energy: 0.873 local terms energy: -145.918766 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 6.022 (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: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -405.105176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.105176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.661658 (E_RNA) where: Base-Base interactions energy: -272.673 where: short stacking energy: -112.621 Base-Backbone interact. energy: 1.270 local terms energy: -134.258829 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -375.151302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.151302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.783851 (E_RNA) where: Base-Base interactions energy: -255.618 where: short stacking energy: -111.645 Base-Backbone interact. energy: -2.152 local terms energy: -118.013658 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -3.259 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -544.270168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.270168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.785377 (E_RNA) where: Base-Base interactions energy: -359.772 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.901 local terms energy: -184.111905 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -534.448737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.448737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.760340 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.526 local terms energy: -166.775896 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -38.749 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: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -499.667790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.667790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.554435 (E_RNA) where: Base-Base interactions energy: -349.937 where: short stacking energy: -142.884 Base-Backbone interact. energy: -1.193 local terms energy: -154.423864 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -467.474891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.474891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.750244 (E_RNA) where: Base-Base interactions energy: -310.578 where: short stacking energy: -134.818 Base-Backbone interact. energy: 0.538 local terms energy: -157.710443 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -481.203086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.203086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.231755 (E_RNA) where: Base-Base interactions energy: -322.757 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.379 local terms energy: -158.095753 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -42.611 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: 499 Temperature: 1.150000 Total energy: -473.836752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.836752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.588045 (E_RNA) where: Base-Base interactions energy: -343.377 where: short stacking energy: -146.435 Base-Backbone interact. energy: 0.521 local terms energy: -137.731499 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 6.751 (S_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: 499 Temperature: 1.200000 Total energy: -413.998234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.998234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.247906 (E_RNA) where: Base-Base interactions energy: -271.691 where: short stacking energy: -113.505 Base-Backbone interact. energy: -1.691 local terms energy: -140.865895 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -29.902 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: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -403.961160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.961160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.236412 (E_RNA) where: Base-Base interactions energy: -269.315 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.555 local terms energy: -139.366738 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -394.909957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.909957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.033503 (E_RNA) where: Base-Base interactions energy: -250.769 where: short stacking energy: -108.585 Base-Backbone interact. energy: 0.451 local terms energy: -145.714951 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -388.439839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.439839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.799007 (E_RNA) where: Base-Base interactions energy: -263.595 where: short stacking energy: -114.631 Base-Backbone interact. energy: -0.644 local terms energy: -124.560454 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -559.271795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.271795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.631830 (E_RNA) where: Base-Base interactions energy: -382.121 where: short stacking energy: -169.944 Base-Backbone interact. energy: 0.243 local terms energy: -177.753841 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -47.843 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: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -507.277190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.277190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.585040 (E_RNA) where: Base-Base interactions energy: -337.433 where: short stacking energy: -136.874 Base-Backbone interact. energy: -0.577 local terms energy: -169.575318 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -510.141739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.141739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.002063 (E_RNA) where: Base-Base interactions energy: -350.152 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.694 local terms energy: -165.155336 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -484.782340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.782340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.047414 (E_RNA) where: Base-Base interactions energy: -321.949 where: short stacking energy: -138.134 Base-Backbone interact. energy: -0.566 local terms energy: -162.532738 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -485.910390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.910390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.736334 (E_RNA) where: Base-Base interactions energy: -332.877 where: short stacking energy: -144.185 Base-Backbone interact. energy: 1.399 local terms energy: -160.258288 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 5.826 (S_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: 500 Temperature: 1.150000 Total energy: -450.840297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.840297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.125549 (E_RNA) where: Base-Base interactions energy: -304.499 where: short stacking energy: -122.711 Base-Backbone interact. energy: 0.812 local terms energy: -147.439332 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -38.109 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: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -398.608917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.608917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.745161 (E_RNA) where: Base-Base interactions energy: -262.665 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.486 local terms energy: -141.594140 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 6.136 (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: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -413.723208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.723208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.613915 (E_RNA) where: Base-Base interactions energy: -280.765 where: short stacking energy: -120.873 Base-Backbone interact. energy: -0.802 local terms energy: -133.046760 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -377.064692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.064692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.977194 (E_RNA) where: Base-Base interactions energy: -239.579 where: short stacking energy: -101.906 Base-Backbone interact. energy: -1.386 local terms energy: -137.012685 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -377.709034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.709034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.064043 (E_RNA) where: Base-Base interactions energy: -266.632 where: short stacking energy: -123.341 Base-Backbone interact. energy: -1.069 local terms energy: -111.362383 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -542.649077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.649077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.819346 (E_RNA) where: Base-Base interactions energy: -369.433 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.695 local terms energy: -172.690773 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -45.061 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: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -538.913900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.913900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.295393 (E_RNA) where: Base-Base interactions energy: -383.096 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.380 local terms energy: -161.819393 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -517.931571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.931571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.152355 (E_RNA) where: Base-Base interactions energy: -359.199 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.936 local terms energy: -158.017275 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -41.238 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: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -477.273157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.273157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.517078 (E_RNA) where: Base-Base interactions energy: -328.372 where: short stacking energy: -132.999 Base-Backbone interact. energy: -0.741 local terms energy: -153.404887 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 5.244 (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: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -463.838613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.838613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.119502 (E_RNA) where: Base-Base interactions energy: -311.411 where: short stacking energy: -145.570 Base-Backbone interact. energy: 0.441 local terms energy: -153.148939 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -36.663 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: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -452.179274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.179274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.629468 (E_RNA) where: Base-Base interactions energy: -311.018 where: short stacking energy: -147.865 Base-Backbone interact. energy: 1.449 local terms energy: -143.060968 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -35.108 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: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -419.665139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.665139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.945314 (E_RNA) where: Base-Base interactions energy: -271.974 where: short stacking energy: -126.102 Base-Backbone interact. energy: -0.264 local terms energy: -153.707524 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 6.280 (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: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -397.442013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.442013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.725949 (E_RNA) where: Base-Base interactions energy: -265.072 where: short stacking energy: -111.655 Base-Backbone interact. energy: -1.397 local terms energy: -131.257273 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -22.308 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: 501 Temperature: 1.300000 Total energy: -393.802818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.802818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.257232 (E_RNA) where: Base-Base interactions energy: -253.521 where: short stacking energy: -99.114 Base-Backbone interact. energy: -0.049 local terms energy: -140.687768 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -26.466 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: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -388.704504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.704504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.982008 (E_RNA) where: Base-Base interactions energy: -249.332 where: short stacking energy: -107.187 Base-Backbone interact. energy: -0.769 local terms energy: -138.881662 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 31931388 moves confirmed later: 36541306 all moves confirmed: 68472694 percent of confirmed moves: 8.559087 current total energy: -507.284351 recalc. total energy: -507.284351 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 33907209 moves confirmed later: 39110955 all moves confirmed: 73018164 percent of confirmed moves: 9.127270 current total energy: -508.082085 recalc. total energy: -508.082085 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 32001961 moves confirmed later: 36550257 all moves confirmed: 68552218 percent of confirmed moves: 8.569027 current total energy: -417.616896 recalc. total energy: -417.616896 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 32178511 moves confirmed later: 36614461 all moves confirmed: 68792972 percent of confirmed moves: 8.599122 current total energy: -431.230994 recalc. total energy: -431.230994 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 35563862 moves confirmed later: 41404510 all moves confirmed: 76968372 percent of confirmed moves: 9.621047 current total energy: -378.866749 recalc. total energy: -378.866749 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 33097482 moves confirmed later: 38174490 all moves confirmed: 71271972 percent of confirmed moves: 8.908997 current total energy: -378.030409 recalc. total energy: -378.030409 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 34877547 moves confirmed later: 40490226 all moves confirmed: 75367773 percent of confirmed moves: 9.420972 current total energy: -338.309152 recalc. total energy: -338.309152 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 36796571 moves confirmed later: 43005375 all moves confirmed: 79801946 percent of confirmed moves: 9.975243 current total energy: -327.526116 recalc. total energy: -327.526116 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 33469374 moves confirmed later: 38549690 all moves confirmed: 72019064 percent of confirmed moves: 9.002383 current total energy: -310.614419 recalc. total energy: -310.614419 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 34679692 moves confirmed later: 40264767 all moves confirmed: 74944459 percent of confirmed moves: 9.368057 current total energy: -297.481846 recalc. total energy: -297.481846 out arg RESULTS//1/ENST00000618027-bcca299f_01 Time of doing 8000000 iterations: 6932.941 seconds