GGCGCGGCACCGUCCGCGGAACAAACGG
n steps: 500 (~ n of SimRNA frames: 4000, curr n of frames 4000 = 100.0%) Dec. 24, 2023, 3:40 p.m.
The trajectory file for the simulation can be found here (the file might be > 1GB!).
The raw output files for each step of the pipeline can be found here
The log of the data processing.
Job log:SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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 exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs) x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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) file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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 exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs) x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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 exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs) x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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 exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs) x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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 exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs) x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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 exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs) x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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 exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs) x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo2-23baa264/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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 exiting function: void RNAStructure::createFromSequence(char *chainIds, char** chainSeqs) x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (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: 1 Temperature: 0.964286 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_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: 1.028571 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (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: 1 Temperature: 1.092857 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_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: 1.157143 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_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: 1.221429 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -223.868853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.868853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.196497 (E_RNA) where: Base-Base interactions energy: -149.563 where: short stacking energy: -67.431 Base-Backbone interact. energy: -0.261 local terms energy: -77.372500 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 3.328 (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: 2 Temperature: 0.964286 Total energy: -282.825916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.825916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.478988 (E_RNA) where: Base-Base interactions energy: -200.174 where: short stacking energy: -81.873 Base-Backbone interact. energy: -0.136 local terms energy: -87.168431 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -17.387 Dist. restrs. and SS energy: 4.653 (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: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -255.572286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.572286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.063630 (E_RNA) where: Base-Base interactions energy: -191.489 where: short stacking energy: -65.678 Base-Backbone interact. energy: 3.048 local terms energy: -72.622310 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -11.117 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: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -176.037740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.037740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.230723 (E_RNA) where: Base-Base interactions energy: -112.155 where: short stacking energy: -53.386 Base-Backbone interact. energy: 1.505 local terms energy: -72.580576 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -11.483 Dist. restrs. and SS energy: 7.193 (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: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -206.505170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.505170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.366777 (E_RNA) where: Base-Base interactions energy: -139.333 where: short stacking energy: -56.440 Base-Backbone interact. energy: -1.281 local terms energy: -68.753582 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -11.635 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -183.439575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.439575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.360041 (E_RNA) where: Base-Base interactions energy: -114.183 where: short stacking energy: -51.253 Base-Backbone interact. energy: -0.155 local terms energy: -75.021622 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -13.791 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -192.794056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.794056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.077831 (E_RNA) where: Base-Base interactions energy: -136.976 where: short stacking energy: -54.067 Base-Backbone interact. energy: 1.246 local terms energy: -68.348186 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 11.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -122.264217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.264217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.594403 (E_RNA) where: Base-Base interactions energy: -84.321 where: short stacking energy: -29.580 Base-Backbone interact. energy: 0.394 local terms energy: -45.667894 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: 2.152 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -236.920474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.920474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.158159 (E_RNA) where: Base-Base interactions energy: -159.666 where: short stacking energy: -57.159 Base-Backbone interact. energy: -0.440 local terms energy: -78.052256 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -10.295 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -308.349481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.349481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.625276 (E_RNA) where: Base-Base interactions energy: -213.380 where: short stacking energy: -88.531 Base-Backbone interact. energy: 0.164 local terms energy: -95.409581 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -280.420816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.420816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.591545 (E_RNA) where: Base-Base interactions energy: -191.401 where: short stacking energy: -77.047 Base-Backbone interact. energy: -0.773 local terms energy: -92.417656 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 4.171 (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: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -262.993713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.993713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.935603 (E_RNA) where: Base-Base interactions energy: -181.577 where: short stacking energy: -78.388 Base-Backbone interact. energy: -1.390 local terms energy: -81.968167 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 1.942 (S_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: 1.157143 Total energy: -245.885767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.885767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.755090 (E_RNA) where: Base-Base interactions energy: -162.074 where: short stacking energy: -71.357 Base-Backbone interact. energy: -0.935 local terms energy: -85.746612 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 2.869 (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: 7 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -214.950312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.950312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.472712 (E_RNA) where: Base-Base interactions energy: -143.567 where: short stacking energy: -60.295 Base-Backbone interact. energy: -0.211 local terms energy: -80.695171 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 9.522 (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: 6 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -223.818814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.818814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.183338 (E_RNA) where: Base-Base interactions energy: -143.219 where: short stacking energy: -56.089 Base-Backbone interact. energy: -0.410 local terms energy: -84.554455 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 4.365 (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: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -153.563110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.563110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.724305 (E_RNA) where: Base-Base interactions energy: -103.202 where: short stacking energy: -35.227 Base-Backbone interact. energy: -1.629 local terms energy: -56.893864 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: 1.280 Dist. restrs. and SS energy: 8.161 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -325.004293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.004293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.083811 (E_RNA) where: Base-Base interactions energy: -234.599 where: short stacking energy: -94.030 Base-Backbone interact. energy: 0.335 local terms energy: -90.819569 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -20.586 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -215.716431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.716431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.314917 (E_RNA) where: Base-Base interactions energy: -142.131 where: short stacking energy: -55.231 Base-Backbone interact. energy: -1.165 local terms energy: -75.019459 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: 2.598 (S_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: 1.028571 Total energy: -276.777955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.777955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.404741 (E_RNA) where: Base-Base interactions energy: -185.785 where: short stacking energy: -75.437 Base-Backbone interact. energy: 1.175 local terms energy: -92.794963 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -21.304 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -285.536783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.536783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.480195 (E_RNA) where: Base-Base interactions energy: -200.787 where: short stacking energy: -84.366 Base-Backbone interact. energy: -0.717 local terms energy: -84.976278 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -22.916 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: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -237.121522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.121522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.124363 (E_RNA) where: Base-Base interactions energy: -157.051 where: short stacking energy: -70.217 Base-Backbone interact. energy: -0.067 local terms energy: -85.006347 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -251.786066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.786066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.808754 (E_RNA) where: Base-Base interactions energy: -182.122 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.215 local terms energy: -79.472527 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 10.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -246.723108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.723108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.349459 (E_RNA) where: Base-Base interactions energy: -177.721 where: short stacking energy: -69.356 Base-Backbone interact. energy: 0.239 local terms energy: -74.867606 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 5.626 (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: 4 Temperature: 1.350000 Total energy: -240.435921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.435921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.570441 (E_RNA) where: Base-Base interactions energy: -177.611 where: short stacking energy: -65.092 Base-Backbone interact. energy: -0.886 local terms energy: -62.073710 where: bonds (distance) C4'-P energy: -7.080 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -327.865335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.865335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.923222 (E_RNA) where: Base-Base interactions energy: -227.624 where: short stacking energy: -91.641 Base-Backbone interact. energy: 0.633 local terms energy: -100.932443 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -279.354091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.354091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.776987 (E_RNA) where: Base-Base interactions energy: -189.432 where: short stacking energy: -80.224 Base-Backbone interact. energy: -0.156 local terms energy: -90.188667 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -18.804 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -232.278521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.278521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.922629 (E_RNA) where: Base-Base interactions energy: -154.868 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.830 local terms energy: -81.224924 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -290.906784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.906784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.082225 (E_RNA) where: Base-Base interactions energy: -205.940 where: short stacking energy: -81.207 Base-Backbone interact. energy: -0.233 local terms energy: -84.908727 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -256.531972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.531972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.888662 (E_RNA) where: Base-Base interactions energy: -177.515 where: short stacking energy: -73.477 Base-Backbone interact. energy: 0.533 local terms energy: -81.906887 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -264.166685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.166685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.980496 (E_RNA) where: Base-Base interactions energy: -185.601 where: short stacking energy: -69.428 Base-Backbone interact. energy: -1.375 local terms energy: -83.005031 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -18.300 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -239.657532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.657532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.023797 (E_RNA) where: Base-Base interactions energy: -159.207 where: short stacking energy: -60.022 Base-Backbone interact. energy: -0.408 local terms energy: -84.408820 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 4.366 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -237.557702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.557702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.936357 (E_RNA) where: Base-Base interactions energy: -166.010 where: short stacking energy: -61.986 Base-Backbone interact. energy: -0.679 local terms energy: -71.247127 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -324.567351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.567351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.710817 (E_RNA) where: Base-Base interactions energy: -227.086 where: short stacking energy: -91.575 Base-Backbone interact. energy: -1.129 local terms energy: -96.496639 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -297.710683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.710683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.755438 (E_RNA) where: Base-Base interactions energy: -217.717 where: short stacking energy: -87.447 Base-Backbone interact. energy: -0.047 local terms energy: -79.991757 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -293.051512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.051512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.711481 (E_RNA) where: Base-Base interactions energy: -207.358 where: short stacking energy: -80.152 Base-Backbone interact. energy: -0.067 local terms energy: -86.285915 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -230.236985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.236985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.102087 (E_RNA) where: Base-Base interactions energy: -159.187 where: short stacking energy: -60.449 Base-Backbone interact. energy: -0.253 local terms energy: -71.662170 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -278.157538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.157538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.302606 (E_RNA) where: Base-Base interactions energy: -185.689 where: short stacking energy: -70.717 Base-Backbone interact. energy: -0.414 local terms energy: -92.199143 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -18.711 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: 4 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -252.349576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.349576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.315400 (E_RNA) where: Base-Base interactions energy: -181.578 where: short stacking energy: -65.871 Base-Backbone interact. energy: 0.202 local terms energy: -71.939503 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -241.721755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.721755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.786439 (E_RNA) where: Base-Base interactions energy: -164.422 where: short stacking energy: -62.664 Base-Backbone interact. energy: -0.516 local terms energy: -83.848367 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -244.167045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.167045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.717626 (E_RNA) where: Base-Base interactions energy: -171.314 where: short stacking energy: -67.860 Base-Backbone interact. energy: -0.389 local terms energy: -73.014824 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -324.795156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.795156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.840764 (E_RNA) where: Base-Base interactions energy: -231.818 where: short stacking energy: -92.884 Base-Backbone interact. energy: -0.215 local terms energy: -92.808338 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -287.620422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.620422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.892275 (E_RNA) where: Base-Base interactions energy: -197.876 where: short stacking energy: -83.937 Base-Backbone interact. energy: -1.009 local terms energy: -92.007167 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -306.613401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.613401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.024170 (E_RNA) where: Base-Base interactions energy: -211.886 where: short stacking energy: -81.796 Base-Backbone interact. energy: -1.654 local terms energy: -93.484118 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -288.198445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.198445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.198445 (E_RNA) where: Base-Base interactions energy: -211.226 where: short stacking energy: -83.395 Base-Backbone interact. energy: -0.666 local terms energy: -76.307072 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -263.989449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.989449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.997569 (E_RNA) where: Base-Base interactions energy: -182.554 where: short stacking energy: -79.939 Base-Backbone interact. energy: -0.471 local terms energy: -81.972415 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -264.048405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.048405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.292165 (E_RNA) where: Base-Base interactions energy: -177.349 where: short stacking energy: -72.188 Base-Backbone interact. energy: -1.358 local terms energy: -89.585071 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 4.244 (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: 7 Temperature: 1.285714 Total energy: -252.584944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.584944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.514697 (E_RNA) where: Base-Base interactions energy: -189.991 where: short stacking energy: -72.160 Base-Backbone interact. energy: -0.067 local terms energy: -68.457128 where: bonds (distance) C4'-P energy: -10.210 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -274.798313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.798313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.318932 (E_RNA) where: Base-Base interactions energy: -192.879 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.615 local terms energy: -81.825050 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -303.733283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.733283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.666711 (E_RNA) where: Base-Base interactions energy: -209.811 where: short stacking energy: -94.707 Base-Backbone interact. energy: -0.675 local terms energy: -96.180693 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 2.933 (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: 8 Temperature: 0.964286 Total energy: -320.460916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.460916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.547852 (E_RNA) where: Base-Base interactions energy: -218.109 where: short stacking energy: -96.166 Base-Backbone interact. energy: -0.547 local terms energy: -101.891905 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -295.721897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.721897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.809400 (E_RNA) where: Base-Base interactions energy: -209.213 where: short stacking energy: -78.373 Base-Backbone interact. energy: -0.914 local terms energy: -85.682329 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -293.374808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.374808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.657600 (E_RNA) where: Base-Base interactions energy: -211.996 where: short stacking energy: -87.461 Base-Backbone interact. energy: -0.035 local terms energy: -81.626710 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -23.369 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: 1 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -257.895519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.895519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.156529 (E_RNA) where: Base-Base interactions energy: -182.741 where: short stacking energy: -68.809 Base-Backbone interact. energy: -0.846 local terms energy: -76.569587 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -254.174972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.174972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.551463 (E_RNA) where: Base-Base interactions energy: -180.131 where: short stacking energy: -62.222 Base-Backbone interact. energy: -0.794 local terms energy: -73.626281 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -14.866 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -276.463613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.463613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.725564 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -69.441 Base-Backbone interact. energy: -1.135 local terms energy: -72.390433 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -257.716980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.716980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.972154 (E_RNA) where: Base-Base interactions energy: -179.495 where: short stacking energy: -64.426 Base-Backbone interact. energy: -0.027 local terms energy: -78.450754 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -8.881 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -311.097713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.097713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.514947 (E_RNA) where: Base-Base interactions energy: -220.764 where: short stacking energy: -83.379 Base-Backbone interact. energy: -0.125 local terms energy: -94.626491 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -300.267061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.267061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.667206 (E_RNA) where: Base-Base interactions energy: -209.164 where: short stacking energy: -79.642 Base-Backbone interact. energy: -0.227 local terms energy: -91.276563 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -304.322961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.322961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.444607 (E_RNA) where: Base-Base interactions energy: -206.862 where: short stacking energy: -86.751 Base-Backbone interact. energy: -1.527 local terms energy: -96.055037 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -254.666480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.666480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.360512 (E_RNA) where: Base-Base interactions energy: -179.529 where: short stacking energy: -68.309 Base-Backbone interact. energy: 0.620 local terms energy: -76.451192 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -13.444 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -295.432778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.432778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.525083 (E_RNA) where: Base-Base interactions energy: -206.872 where: short stacking energy: -79.521 Base-Backbone interact. energy: 1.004 local terms energy: -89.657839 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -14.452 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: 8 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -291.817364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.817364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.863150 (E_RNA) where: Base-Base interactions energy: -204.542 where: short stacking energy: -71.050 Base-Backbone interact. energy: -0.741 local terms energy: -86.579688 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -18.027 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: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -261.701172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.701172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.679018 (E_RNA) where: Base-Base interactions energy: -186.221 where: short stacking energy: -77.949 Base-Backbone interact. energy: -0.501 local terms energy: -75.956030 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -274.642717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.642717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.895064 (E_RNA) where: Base-Base interactions energy: -194.731 where: short stacking energy: -74.484 Base-Backbone interact. energy: -0.058 local terms energy: -80.106166 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -19.794 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: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -315.247256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.247256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.520814 (E_RNA) where: Base-Base interactions energy: -223.153 where: short stacking energy: -82.807 Base-Backbone interact. energy: -0.487 local terms energy: -91.880731 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -18.270 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: 6 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -309.787900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.787900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.817921 (E_RNA) where: Base-Base interactions energy: -222.106 where: short stacking energy: -89.355 Base-Backbone interact. energy: -0.029 local terms energy: -87.682206 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -274.561291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.561291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.328274 (E_RNA) where: Base-Base interactions energy: -187.131 where: short stacking energy: -77.172 Base-Backbone interact. energy: -0.104 local terms energy: -88.093325 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -308.673148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.673148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.877540 (E_RNA) where: Base-Base interactions energy: -212.098 where: short stacking energy: -77.858 Base-Backbone interact. energy: -0.122 local terms energy: -96.657312 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -306.320921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.320921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.430097 (E_RNA) where: Base-Base interactions energy: -215.921 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.695 local terms energy: -89.813868 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -278.147805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.147805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.270088 (E_RNA) where: Base-Base interactions energy: -192.344 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.012 local terms energy: -85.913823 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -296.641243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.641243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.817393 (E_RNA) where: Base-Base interactions energy: -220.422 where: short stacking energy: -91.298 Base-Backbone interact. energy: 0.133 local terms energy: -76.528488 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -22.574 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: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -250.387713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.387713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.500153 (E_RNA) where: Base-Base interactions energy: -179.271 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.807 local terms energy: -72.422352 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -313.018283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.018283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.248886 (E_RNA) where: Base-Base interactions energy: -219.583 where: short stacking energy: -92.803 Base-Backbone interact. energy: -1.032 local terms energy: -92.633594 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -20.050 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: 6 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -334.453879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.453879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.513383 (E_RNA) where: Base-Base interactions energy: -237.101 where: short stacking energy: -91.025 Base-Backbone interact. energy: 5.057 local terms energy: -102.469825 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -23.795 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -269.524044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.524044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.499287 (E_RNA) where: Base-Base interactions energy: -191.860 where: short stacking energy: -75.486 Base-Backbone interact. energy: -0.272 local terms energy: -81.367837 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 3.975 (S_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: 11 Temperature: 1.092857 Total energy: -328.311157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.311157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.396326 (E_RNA) where: Base-Base interactions energy: -237.522 where: short stacking energy: -96.796 Base-Backbone interact. energy: -0.787 local terms energy: -90.087111 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -313.414815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.414815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.468878 (E_RNA) where: Base-Base interactions energy: -221.059 where: short stacking energy: -97.565 Base-Backbone interact. energy: -0.941 local terms energy: -91.468593 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -23.822 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: 7 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -310.541025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.541025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.647269 (E_RNA) where: Base-Base interactions energy: -230.317 where: short stacking energy: -89.125 Base-Backbone interact. energy: -0.471 local terms energy: -79.859136 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -271.981602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.981602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.060048 (E_RNA) where: Base-Base interactions energy: -190.131 where: short stacking energy: -80.820 Base-Backbone interact. energy: 1.859 local terms energy: -83.788426 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -241.389418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.389418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.501742 (E_RNA) where: Base-Base interactions energy: -169.267 where: short stacking energy: -68.722 Base-Backbone interact. energy: 3.066 local terms energy: -75.301191 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -346.489761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.489761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.521521 (E_RNA) where: Base-Base interactions energy: -246.047 where: short stacking energy: -99.659 Base-Backbone interact. energy: -0.290 local terms energy: -100.183911 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -22.305 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: 5 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -316.392304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.392304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.612963 (E_RNA) where: Base-Base interactions energy: -227.730 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.702 local terms energy: -88.181269 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -19.319 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: 3 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -333.508210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.508210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.646416 (E_RNA) where: Base-Base interactions energy: -240.085 where: short stacking energy: -92.276 Base-Backbone interact. energy: -0.631 local terms energy: -92.930552 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -23.734 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: 12 Temperature: 1.092857 Total energy: -279.319769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.319769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.838427 (E_RNA) where: Base-Base interactions energy: -199.753 where: short stacking energy: -79.797 Base-Backbone interact. energy: -0.121 local terms energy: -82.964326 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 3.519 (S_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: 12 Temperature: 1.157143 Total energy: -313.209749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.209749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.269377 (E_RNA) where: Base-Base interactions energy: -224.960 where: short stacking energy: -95.569 Base-Backbone interact. energy: -0.169 local terms energy: -88.140132 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -24.658 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: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -308.207497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.207497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.266893 (E_RNA) where: Base-Base interactions energy: -223.441 where: short stacking energy: -83.235 Base-Backbone interact. energy: -0.562 local terms energy: -84.263888 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -263.578136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.578136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.808358 (E_RNA) where: Base-Base interactions energy: -186.501 where: short stacking energy: -80.865 Base-Backbone interact. energy: -0.457 local terms energy: -76.850422 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -237.930422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.930422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.283671 (E_RNA) where: Base-Base interactions energy: -160.579 where: short stacking energy: -69.728 Base-Backbone interact. energy: -0.613 local terms energy: -80.091783 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 3.353 (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: 13 Temperature: 0.900000 Total energy: -342.025442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.025442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.087504 (E_RNA) where: Base-Base interactions energy: -240.862 where: short stacking energy: -94.999 Base-Backbone interact. energy: -0.509 local terms energy: -100.716652 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -343.420323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.420323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.648551 (E_RNA) where: Base-Base interactions energy: -245.330 where: short stacking energy: -95.173 Base-Backbone interact. energy: 1.183 local terms energy: -99.501305 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -24.474 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -306.402033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.402033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.609250 (E_RNA) where: Base-Base interactions energy: -223.482 where: short stacking energy: -85.099 Base-Backbone interact. energy: 1.768 local terms energy: -84.894825 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -21.539 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: 8 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -319.991110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.991110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.073589 (E_RNA) where: Base-Base interactions energy: -235.988 where: short stacking energy: -89.068 Base-Backbone interact. energy: 0.657 local terms energy: -84.742754 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -19.204 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -269.743068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.743068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.470565 (E_RNA) where: Base-Base interactions energy: -194.442 where: short stacking energy: -72.563 Base-Backbone interact. energy: -0.682 local terms energy: -75.347162 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -315.244750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.244750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.284962 (E_RNA) where: Base-Base interactions energy: -231.875 where: short stacking energy: -86.812 Base-Backbone interact. energy: 0.525 local terms energy: -83.935026 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -281.724646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.724646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.016433 (E_RNA) where: Base-Base interactions energy: -196.498 where: short stacking energy: -75.252 Base-Backbone interact. energy: -1.270 local terms energy: -84.248968 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -21.775 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: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -211.343818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.343818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.707823 (E_RNA) where: Base-Base interactions energy: -149.855 where: short stacking energy: -53.545 Base-Backbone interact. energy: 2.089 local terms energy: -69.941633 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -3.099 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: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -347.067336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.067336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.067336 (E_RNA) where: Base-Base interactions energy: -243.777 where: short stacking energy: -96.916 Base-Backbone interact. energy: -0.439 local terms energy: -102.852126 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -341.468007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.468007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.564757 (E_RNA) where: Base-Base interactions energy: -243.798 where: short stacking energy: -103.137 Base-Backbone interact. energy: -0.513 local terms energy: -97.253184 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -23.976 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: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -330.472681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.472681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.473912 (E_RNA) where: Base-Base interactions energy: -235.993 where: short stacking energy: -87.892 Base-Backbone interact. energy: -0.595 local terms energy: -93.886665 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -23.454 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: 5 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -288.605757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.605757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.970201 (E_RNA) where: Base-Base interactions energy: -208.943 where: short stacking energy: -83.360 Base-Backbone interact. energy: 2.086 local terms energy: -82.113383 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -23.656 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -308.739789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.739789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.821936 (E_RNA) where: Base-Base interactions energy: -222.672 where: short stacking energy: -87.558 Base-Backbone interact. energy: 0.028 local terms energy: -86.178025 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -251.420228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.420228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.010446 (E_RNA) where: Base-Base interactions energy: -189.430 where: short stacking energy: -71.898 Base-Backbone interact. energy: 1.955 local terms energy: -65.535049 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 1.590 (S_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: 14 Temperature: 1.285714 Total energy: -297.608042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.608042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.754418 (E_RNA) where: Base-Base interactions energy: -214.758 where: short stacking energy: -78.210 Base-Backbone interact. energy: -0.074 local terms energy: -82.922901 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -239.834193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.834193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.471362 (E_RNA) where: Base-Base interactions energy: -163.343 where: short stacking energy: -66.016 Base-Backbone interact. energy: 0.313 local terms energy: -82.441653 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 5.637 (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: 15 Temperature: 0.900000 Total energy: -345.840845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.840845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.852334 (E_RNA) where: Base-Base interactions energy: -249.956 where: short stacking energy: -104.411 Base-Backbone interact. energy: -0.408 local terms energy: -95.487939 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -338.387831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.387831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.604584 (E_RNA) where: Base-Base interactions energy: -242.215 where: short stacking energy: -99.840 Base-Backbone interact. energy: -0.609 local terms energy: -95.779733 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -25.867 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: 6 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -334.287867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.287867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.552020 (E_RNA) where: Base-Base interactions energy: -234.066 where: short stacking energy: -95.344 Base-Backbone interact. energy: 0.310 local terms energy: -100.795840 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -27.304 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: 7 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -317.868042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.868042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.968717 (E_RNA) where: Base-Base interactions energy: -225.859 where: short stacking energy: -84.697 Base-Backbone interact. energy: -1.342 local terms energy: -90.768059 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -18.453 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: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -262.410084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.410084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.587480 (E_RNA) where: Base-Base interactions energy: -182.192 where: short stacking energy: -67.482 Base-Backbone interact. energy: -0.478 local terms energy: -80.917315 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -19.116 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: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -307.577320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.577320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.599139 (E_RNA) where: Base-Base interactions energy: -217.640 where: short stacking energy: -79.893 Base-Backbone interact. energy: 0.081 local terms energy: -90.040362 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -247.366083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.366083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.582731 (E_RNA) where: Base-Base interactions energy: -173.744 where: short stacking energy: -72.159 Base-Backbone interact. energy: 0.883 local terms energy: -79.721771 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 5.217 (S_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: 15 Temperature: 1.350000 Total energy: -244.631623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.631623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.812138 (E_RNA) where: Base-Base interactions energy: -166.879 where: short stacking energy: -60.896 Base-Backbone interact. energy: -1.035 local terms energy: -76.898186 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -349.334004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.334004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.350894 (E_RNA) where: Base-Base interactions energy: -248.771 where: short stacking energy: -105.046 Base-Backbone interact. energy: -0.341 local terms energy: -100.239144 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -334.332958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.332958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.443663 (E_RNA) where: Base-Base interactions energy: -238.879 where: short stacking energy: -96.103 Base-Backbone interact. energy: -1.019 local terms energy: -94.545035 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -22.443 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: 6 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -325.831608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.831608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.844012 (E_RNA) where: Base-Base interactions energy: -233.988 where: short stacking energy: -93.349 Base-Backbone interact. energy: -0.234 local terms energy: -91.622511 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -314.884399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.884399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.977500 (E_RNA) where: Base-Base interactions energy: -226.501 where: short stacking energy: -84.536 Base-Backbone interact. energy: -0.243 local terms energy: -88.233531 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -323.154858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.154858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.161046 (E_RNA) where: Base-Base interactions energy: -233.823 where: short stacking energy: -89.713 Base-Backbone interact. energy: -0.106 local terms energy: -89.231472 where: bonds (distance) C4'-P energy: -8.254 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -254.546883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.546883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.501929 (E_RNA) where: Base-Base interactions energy: -184.525 where: short stacking energy: -70.314 Base-Backbone interact. energy: 0.263 local terms energy: -73.240428 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 2.955 (S_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: 16 Temperature: 1.285714 Total energy: -272.757404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.757404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.997820 (E_RNA) where: Base-Base interactions energy: -198.552 where: short stacking energy: -67.226 Base-Backbone interact. energy: -0.646 local terms energy: -73.800243 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -9.730 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -17.698 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: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -229.715249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.715249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.029386 (E_RNA) where: Base-Base interactions energy: -159.790 where: short stacking energy: -70.238 Base-Backbone interact. energy: -0.298 local terms energy: -70.941490 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -10.185 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -340.564116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.564116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.662716 (E_RNA) where: Base-Base interactions energy: -239.012 where: short stacking energy: -97.864 Base-Backbone interact. energy: -1.176 local terms energy: -100.473877 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -26.275 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: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -336.832640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.832640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.902074 (E_RNA) where: Base-Base interactions energy: -240.515 where: short stacking energy: -96.174 Base-Backbone interact. energy: -0.099 local terms energy: -96.287539 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -322.644953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.644953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.722064 (E_RNA) where: Base-Base interactions energy: -231.107 where: short stacking energy: -89.165 Base-Backbone interact. energy: -0.868 local terms energy: -90.747406 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -327.892203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.892203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.943098 (E_RNA) where: Base-Base interactions energy: -232.212 where: short stacking energy: -92.479 Base-Backbone interact. energy: -0.393 local terms energy: -95.337660 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -25.176 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: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -316.921818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.921818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.960915 (E_RNA) where: Base-Base interactions energy: -222.337 where: short stacking energy: -86.098 Base-Backbone interact. energy: -1.088 local terms energy: -93.535765 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -279.422719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.422719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.631620 (E_RNA) where: Base-Base interactions energy: -200.107 where: short stacking energy: -71.976 Base-Backbone interact. energy: -0.390 local terms energy: -79.135087 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -14.207 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: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -265.064335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.064335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.219221 (E_RNA) where: Base-Base interactions energy: -187.112 where: short stacking energy: -69.099 Base-Backbone interact. energy: 0.065 local terms energy: -78.171740 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -13.637 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: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -260.700411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.700411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.035523 (E_RNA) where: Base-Base interactions energy: -175.074 where: short stacking energy: -65.692 Base-Backbone interact. energy: -0.475 local terms energy: -85.487107 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -18.215 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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -338.353480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.353480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.398950 (E_RNA) where: Base-Base interactions energy: -242.069 where: short stacking energy: -95.745 Base-Backbone interact. energy: -0.596 local terms energy: -95.733327 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -326.435158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.435158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.538697 (E_RNA) where: Base-Base interactions energy: -230.825 where: short stacking energy: -90.378 Base-Backbone interact. energy: -1.573 local terms energy: -94.140812 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -22.400 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: 2 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -331.831966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.831966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.866934 (E_RNA) where: Base-Base interactions energy: -239.554 where: short stacking energy: -101.744 Base-Backbone interact. energy: -0.255 local terms energy: -92.057954 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -316.261212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.261212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.362057 (E_RNA) where: Base-Base interactions energy: -216.903 where: short stacking energy: -83.757 Base-Backbone interact. energy: -1.132 local terms energy: -98.326877 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -20.707 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: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -313.050113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.050113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.188969 (E_RNA) where: Base-Base interactions energy: -221.445 where: short stacking energy: -90.412 Base-Backbone interact. energy: 0.586 local terms energy: -92.329870 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -23.635 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: 18 Temperature: 1.221429 Total energy: -277.494252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.494252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.663114 (E_RNA) where: Base-Base interactions energy: -196.810 where: short stacking energy: -80.164 Base-Backbone interact. energy: -0.313 local terms energy: -80.541038 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -15.964 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: 18 Temperature: 1.285714 Total energy: -264.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.173512 (E_RNA) where: Base-Base interactions energy: -182.859 where: short stacking energy: -68.044 Base-Backbone interact. energy: -0.049 local terms energy: -81.265726 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -261.900730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.900730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.006945 (E_RNA) where: Base-Base interactions energy: -185.693 where: short stacking energy: -69.712 Base-Backbone interact. energy: 0.238 local terms energy: -76.551507 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -18.738 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: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -326.560065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.560065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.763823 (E_RNA) where: Base-Base interactions energy: -226.064 where: short stacking energy: -96.175 Base-Backbone interact. energy: 0.143 local terms energy: -100.842671 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -337.056646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.056646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.079077 (E_RNA) where: Base-Base interactions energy: -239.134 where: short stacking energy: -92.131 Base-Backbone interact. energy: -0.919 local terms energy: -97.026053 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -320.543709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.543709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.618903 (E_RNA) where: Base-Base interactions energy: -222.423 where: short stacking energy: -89.756 Base-Backbone interact. energy: -1.417 local terms energy: -96.778740 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -332.766597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.766597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.793291 (E_RNA) where: Base-Base interactions energy: -236.419 where: short stacking energy: -95.088 Base-Backbone interact. energy: -1.133 local terms energy: -95.241839 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -23.796 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: 7 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -307.858473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.858473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.054396 (E_RNA) where: Base-Base interactions energy: -216.658 where: short stacking energy: -86.690 Base-Backbone interact. energy: -0.801 local terms energy: -90.595817 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -23.465 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: 5 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -282.260387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.260387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.654114 (E_RNA) where: Base-Base interactions energy: -193.951 where: short stacking energy: -72.622 Base-Backbone interact. energy: -0.286 local terms energy: -88.417611 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -17.247 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: 1 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -292.664350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.664350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.754148 (E_RNA) where: Base-Base interactions energy: -209.736 where: short stacking energy: -78.989 Base-Backbone interact. energy: -0.268 local terms energy: -82.750347 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -19.907 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: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -256.865939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.865939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.035289 (E_RNA) where: Base-Base interactions energy: -191.114 where: short stacking energy: -77.474 Base-Backbone interact. energy: 0.550 local terms energy: -66.470907 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -15.752 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: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -343.163235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.163235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.225205 (E_RNA) where: Base-Base interactions energy: -237.451 where: short stacking energy: -91.870 Base-Backbone interact. energy: -0.387 local terms energy: -105.387202 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -336.780069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.780069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.913744 (E_RNA) where: Base-Base interactions energy: -236.818 where: short stacking energy: -93.339 Base-Backbone interact. energy: 0.858 local terms energy: -100.953378 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -24.080 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: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -329.685245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.685245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.711901 (E_RNA) where: Base-Base interactions energy: -232.526 where: short stacking energy: -91.066 Base-Backbone interact. energy: -1.279 local terms energy: -95.906876 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -317.533885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.533885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.696776 (E_RNA) where: Base-Base interactions energy: -231.387 where: short stacking energy: -94.710 Base-Backbone interact. energy: 0.779 local terms energy: -87.088318 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -320.077561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.077561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.162963 (E_RNA) where: Base-Base interactions energy: -234.909 where: short stacking energy: -88.465 Base-Backbone interact. energy: -0.516 local terms energy: -84.738448 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -274.449419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.449419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.731277 (E_RNA) where: Base-Base interactions energy: -196.234 where: short stacking energy: -75.573 Base-Backbone interact. energy: -0.551 local terms energy: -77.946147 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -13.484 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: 20 Temperature: 1.285714 Total energy: -272.277352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.277352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.415407 (E_RNA) where: Base-Base interactions energy: -193.206 where: short stacking energy: -71.928 Base-Backbone interact. energy: -0.145 local terms energy: -79.064054 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -13.367 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: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -261.644047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.644047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.303334 (E_RNA) where: Base-Base interactions energy: -192.042 where: short stacking energy: -72.087 Base-Backbone interact. energy: -1.563 local terms energy: -68.698507 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -14.861 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: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -344.499029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.499029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.569166 (E_RNA) where: Base-Base interactions energy: -242.437 where: short stacking energy: -95.803 Base-Backbone interact. energy: -1.092 local terms energy: -101.040567 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -26.465 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: 6 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -334.437423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.437423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.559768 (E_RNA) where: Base-Base interactions energy: -233.902 where: short stacking energy: -95.217 Base-Backbone interact. energy: -1.946 local terms energy: -98.711575 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -22.992 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: 3 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -330.889091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.889091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.964369 (E_RNA) where: Base-Base interactions energy: -230.118 where: short stacking energy: -97.050 Base-Backbone interact. energy: -0.291 local terms energy: -100.555623 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -319.558512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.558512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.572584 (E_RNA) where: Base-Base interactions energy: -220.746 where: short stacking energy: -87.080 Base-Backbone interact. energy: -0.656 local terms energy: -98.170435 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -316.860903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.860903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.353683 (E_RNA) where: Base-Base interactions energy: -236.215 where: short stacking energy: -93.127 Base-Backbone interact. energy: 1.950 local terms energy: -83.088617 where: bonds (distance) C4'-P energy: -9.605 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -19.537 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: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -278.712139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.712139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.870470 (E_RNA) where: Base-Base interactions energy: -204.798 where: short stacking energy: -76.113 Base-Backbone interact. energy: -0.399 local terms energy: -73.673195 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -15.595 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: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -282.709597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.709597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.852972 (E_RNA) where: Base-Base interactions energy: -196.012 where: short stacking energy: -71.361 Base-Backbone interact. energy: -0.365 local terms energy: -86.475800 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -11.399 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: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -255.223958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.223958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.361227 (E_RNA) where: Base-Base interactions energy: -178.803 where: short stacking energy: -61.411 Base-Backbone interact. energy: -1.847 local terms energy: -74.710856 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -14.291 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: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -349.565406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.565406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.660271 (E_RNA) where: Base-Base interactions energy: -253.374 where: short stacking energy: -102.010 Base-Backbone interact. energy: -0.857 local terms energy: -95.429344 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -25.977 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: 22 Temperature: 0.964286 Total energy: -335.820096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.820096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.871209 (E_RNA) where: Base-Base interactions energy: -235.276 where: short stacking energy: -94.312 Base-Backbone interact. energy: -0.404 local terms energy: -100.192127 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -24.797 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: 7 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -327.743950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.743950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.853170 (E_RNA) where: Base-Base interactions energy: -233.073 where: short stacking energy: -87.199 Base-Backbone interact. energy: -0.406 local terms energy: -94.374423 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -25.015 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: 3 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -321.336153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.336153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.486262 (E_RNA) where: Base-Base interactions energy: -231.955 where: short stacking energy: -89.823 Base-Backbone interact. energy: -1.578 local terms energy: -87.953003 where: bonds (distance) C4'-P energy: -8.339 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -25.649 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: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -303.437320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.437320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.518163 (E_RNA) where: Base-Base interactions energy: -217.628 where: short stacking energy: -93.107 Base-Backbone interact. energy: -0.496 local terms energy: -85.394002 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -279.305773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.305773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.346953 (E_RNA) where: Base-Base interactions energy: -199.005 where: short stacking energy: -85.135 Base-Backbone interact. energy: -0.172 local terms energy: -80.170443 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -17.811 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -296.336295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.336295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.340456 (E_RNA) where: Base-Base interactions energy: -215.374 where: short stacking energy: -87.438 Base-Backbone interact. energy: -1.371 local terms energy: -79.595289 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -261.017949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.017949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.195362 (E_RNA) where: Base-Base interactions energy: -189.431 where: short stacking energy: -64.183 Base-Backbone interact. energy: -0.516 local terms energy: -71.248484 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -15.784 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: 23 Temperature: 0.900000 Total energy: -347.589376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.589376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.651541 (E_RNA) where: Base-Base interactions energy: -251.257 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.469 local terms energy: -95.926151 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -24.710 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: 7 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -341.204207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.204207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.256876 (E_RNA) where: Base-Base interactions energy: -237.277 where: short stacking energy: -95.849 Base-Backbone interact. energy: -0.309 local terms energy: -103.670829 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -329.039052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.039052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.081089 (E_RNA) where: Base-Base interactions energy: -231.823 where: short stacking energy: -96.254 Base-Backbone interact. energy: -0.208 local terms energy: -97.049635 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -23.962 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: 3 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -322.453821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.453821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.806625 (E_RNA) where: Base-Base interactions energy: -232.786 where: short stacking energy: -87.402 Base-Backbone interact. energy: 0.275 local terms energy: -90.295706 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -23.475 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: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -308.342972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.342972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.408807 (E_RNA) where: Base-Base interactions energy: -230.725 where: short stacking energy: -91.492 Base-Backbone interact. energy: -0.615 local terms energy: -77.068014 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -289.497188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.497188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.571383 (E_RNA) where: Base-Base interactions energy: -210.191 where: short stacking energy: -77.574 Base-Backbone interact. energy: -0.332 local terms energy: -79.049181 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -289.806565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.806565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.159513 (E_RNA) where: Base-Base interactions energy: -217.497 where: short stacking energy: -87.869 Base-Backbone interact. energy: -0.202 local terms energy: -72.460155 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -9.683 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -19.602 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: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -279.327697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.327697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.363876 (E_RNA) where: Base-Base interactions energy: -200.445 where: short stacking energy: -72.315 Base-Backbone interact. energy: -1.459 local terms energy: -77.460249 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -346.189351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.189351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.387591 (E_RNA) where: Base-Base interactions energy: -247.038 where: short stacking energy: -98.450 Base-Backbone interact. energy: -0.584 local terms energy: -98.765319 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -340.554164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.554164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.555269 (E_RNA) where: Base-Base interactions energy: -254.758 where: short stacking energy: -97.638 Base-Backbone interact. energy: -1.275 local terms energy: -84.522137 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -341.839040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.839040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.932652 (E_RNA) where: Base-Base interactions energy: -248.778 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.486 local terms energy: -92.668411 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -321.106062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.106062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.459912 (E_RNA) where: Base-Base interactions energy: -225.824 where: short stacking energy: -91.403 Base-Backbone interact. energy: -0.776 local terms energy: -94.859663 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -307.760926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.760926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.826566 (E_RNA) where: Base-Base interactions energy: -217.918 where: short stacking energy: -83.632 Base-Backbone interact. energy: -0.359 local terms energy: -89.550093 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -286.044117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.044117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.411305 (E_RNA) where: Base-Base interactions energy: -202.340 where: short stacking energy: -78.985 Base-Backbone interact. energy: -0.478 local terms energy: -83.592749 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -285.246799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.246799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.435896 (E_RNA) where: Base-Base interactions energy: -201.730 where: short stacking energy: -83.397 Base-Backbone interact. energy: -0.054 local terms energy: -83.652086 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -17.796 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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -275.949944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.949944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.516685 (E_RNA) where: Base-Base interactions energy: -197.075 where: short stacking energy: -73.454 Base-Backbone interact. energy: -0.337 local terms energy: -79.104354 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -20.847 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: 25 Temperature: 0.900000 Total energy: -348.804074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.804074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.117488 (E_RNA) where: Base-Base interactions energy: -248.189 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.258 local terms energy: -100.670378 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -28.120 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: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -331.715430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.715430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.858060 (E_RNA) where: Base-Base interactions energy: -227.172 where: short stacking energy: -90.045 Base-Backbone interact. energy: -0.863 local terms energy: -103.823505 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -334.383202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.383202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.452943 (E_RNA) where: Base-Base interactions energy: -237.416 where: short stacking energy: -96.545 Base-Backbone interact. energy: -0.448 local terms energy: -96.588566 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -24.523 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: 2 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -326.625255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.625255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.889566 (E_RNA) where: Base-Base interactions energy: -234.966 where: short stacking energy: -99.979 Base-Backbone interact. energy: 0.232 local terms energy: -92.155767 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -25.410 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: 6 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -311.193861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.193861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.409188 (E_RNA) where: Base-Base interactions energy: -214.495 where: short stacking energy: -76.311 Base-Backbone interact. energy: -0.625 local terms energy: -96.289271 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -17.698 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: 1 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -312.925402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.925402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.322364 (E_RNA) where: Base-Base interactions energy: -222.112 where: short stacking energy: -80.979 Base-Backbone interact. energy: -0.626 local terms energy: -90.584714 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -21.953 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: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -282.832510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.832510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.318711 (E_RNA) where: Base-Base interactions energy: -203.959 where: short stacking energy: -77.363 Base-Backbone interact. energy: -0.294 local terms energy: -79.065331 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -296.006545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.006545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.123412 (E_RNA) where: Base-Base interactions energy: -212.337 where: short stacking energy: -84.559 Base-Backbone interact. energy: 1.724 local terms energy: -85.510359 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -339.810938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.810938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.938572 (E_RNA) where: Base-Base interactions energy: -241.012 where: short stacking energy: -94.817 Base-Backbone interact. energy: 0.599 local terms energy: -99.526055 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -335.146522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.146522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.275424 (E_RNA) where: Base-Base interactions energy: -233.577 where: short stacking energy: -90.318 Base-Backbone interact. energy: -0.185 local terms energy: -101.513607 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -21.321 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: 2 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -333.394250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.394250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.567903 (E_RNA) where: Base-Base interactions energy: -245.069 where: short stacking energy: -96.656 Base-Backbone interact. energy: -0.306 local terms energy: -88.193076 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -24.819 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: 3 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -321.996429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.996429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.191903 (E_RNA) where: Base-Base interactions energy: -238.289 where: short stacking energy: -93.880 Base-Backbone interact. energy: -0.238 local terms energy: -83.664882 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -23.245 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: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -299.998671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.998671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.126702 (E_RNA) where: Base-Base interactions energy: -220.527 where: short stacking energy: -79.157 Base-Backbone interact. energy: 0.188 local terms energy: -79.787737 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -305.027444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.027444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.113005 (E_RNA) where: Base-Base interactions energy: -220.379 where: short stacking energy: -77.815 Base-Backbone interact. energy: -0.405 local terms energy: -84.328813 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -9.527 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -19.240 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: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -288.411862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.411862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.665193 (E_RNA) where: Base-Base interactions energy: -201.681 where: short stacking energy: -80.294 Base-Backbone interact. energy: 0.534 local terms energy: -87.518542 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -20.503 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: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -288.031940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.031940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.223118 (E_RNA) where: Base-Base interactions energy: -212.677 where: short stacking energy: -85.336 Base-Backbone interact. energy: -0.822 local terms energy: -74.724676 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -18.924 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: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -348.800861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.800861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.800861 (E_RNA) where: Base-Base interactions energy: -256.814 where: short stacking energy: -100.124 Base-Backbone interact. energy: 0.530 local terms energy: -92.517041 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -332.904938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.904938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.983710 (E_RNA) where: Base-Base interactions energy: -232.608 where: short stacking energy: -93.337 Base-Backbone interact. energy: -0.715 local terms energy: -99.661425 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -20.921 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: 2 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -334.697887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.697887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.800058 (E_RNA) where: Base-Base interactions energy: -238.827 where: short stacking energy: -98.008 Base-Backbone interact. energy: 0.692 local terms energy: -96.665084 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -26.598 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: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -321.369777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.369777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.457217 (E_RNA) where: Base-Base interactions energy: -233.487 where: short stacking energy: -92.138 Base-Backbone interact. energy: 1.388 local terms energy: -89.357987 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -23.847 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: 27 Temperature: 1.157143 Total energy: -320.029898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.029898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.332717 (E_RNA) where: Base-Base interactions energy: -233.453 where: short stacking energy: -87.606 Base-Backbone interact. energy: -0.564 local terms energy: -86.315596 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -312.082786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.082786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.367820 (E_RNA) where: Base-Base interactions energy: -215.491 where: short stacking energy: -82.933 Base-Backbone interact. energy: -0.264 local terms energy: -96.613102 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -23.591 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: 1 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -303.027945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.027945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.469411 (E_RNA) where: Base-Base interactions energy: -205.084 where: short stacking energy: -81.113 Base-Backbone interact. energy: 0.282 local terms energy: -98.667547 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -27.568 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: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -281.521884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.521884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.737572 (E_RNA) where: Base-Base interactions energy: -194.233 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.515 local terms energy: -86.989796 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -336.943746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.943746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.129456 (E_RNA) where: Base-Base interactions energy: -240.729 where: short stacking energy: -101.695 Base-Backbone interact. energy: -0.169 local terms energy: -96.231299 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -22.198 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: 7 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -335.874026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.874026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.914185 (E_RNA) where: Base-Base interactions energy: -234.200 where: short stacking energy: -94.677 Base-Backbone interact. energy: -0.238 local terms energy: -101.476641 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -326.498634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.498634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.550807 (E_RNA) where: Base-Base interactions energy: -234.822 where: short stacking energy: -91.736 Base-Backbone interact. energy: -0.915 local terms energy: -90.813453 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -324.784935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.784935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.794151 (E_RNA) where: Base-Base interactions energy: -233.149 where: short stacking energy: -92.177 Base-Backbone interact. energy: -0.677 local terms energy: -90.968797 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -324.431561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.431561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.707754 (E_RNA) where: Base-Base interactions energy: -230.145 where: short stacking energy: -91.550 Base-Backbone interact. energy: -0.347 local terms energy: -94.215643 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -300.618647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.618647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.653262 (E_RNA) where: Base-Base interactions energy: -205.154 where: short stacking energy: -77.167 Base-Backbone interact. energy: -0.120 local terms energy: -95.379355 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -299.820471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.820471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.090995 (E_RNA) where: Base-Base interactions energy: -212.806 where: short stacking energy: -86.233 Base-Backbone interact. energy: -0.587 local terms energy: -86.697682 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -22.678 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: 28 Temperature: 1.350000 Total energy: -295.950859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.950859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.007879 (E_RNA) where: Base-Base interactions energy: -219.536 where: short stacking energy: -82.314 Base-Backbone interact. energy: 1.456 local terms energy: -77.927384 where: bonds (distance) C4'-P energy: -6.923 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -350.624448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.624448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.658980 (E_RNA) where: Base-Base interactions energy: -248.970 where: short stacking energy: -97.635 Base-Backbone interact. energy: -0.749 local terms energy: -100.940298 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -25.219 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: 2 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -338.969708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.969708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.195922 (E_RNA) where: Base-Base interactions energy: -248.965 where: short stacking energy: -98.058 Base-Backbone interact. energy: 1.180 local terms energy: -91.411670 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -330.859351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.859351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.908739 (E_RNA) where: Base-Base interactions energy: -237.336 where: short stacking energy: -97.283 Base-Backbone interact. energy: -0.528 local terms energy: -93.043918 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -23.866 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: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -321.116100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.116100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.279013 (E_RNA) where: Base-Base interactions energy: -221.397 where: short stacking energy: -88.977 Base-Backbone interact. energy: -0.503 local terms energy: -99.379583 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -301.406036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.406036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.467080 (E_RNA) where: Base-Base interactions energy: -225.443 where: short stacking energy: -80.228 Base-Backbone interact. energy: -0.343 local terms energy: -75.680724 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -289.800895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.800895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.981388 (E_RNA) where: Base-Base interactions energy: -204.504 where: short stacking energy: -81.567 Base-Backbone interact. energy: -0.313 local terms energy: -85.163935 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -19.011 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: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -296.499694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.499694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.724761 (E_RNA) where: Base-Base interactions energy: -212.687 where: short stacking energy: -82.266 Base-Backbone interact. energy: -0.643 local terms energy: -83.394143 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -283.191889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.191889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.537375 (E_RNA) where: Base-Base interactions energy: -203.162 where: short stacking energy: -80.410 Base-Backbone interact. energy: -0.059 local terms energy: -80.316681 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -20.986 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: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -353.244036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.244036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.244990 (E_RNA) where: Base-Base interactions energy: -244.830 where: short stacking energy: -99.042 Base-Backbone interact. energy: -0.641 local terms energy: -107.774482 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -338.415047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.415047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.453858 (E_RNA) where: Base-Base interactions energy: -240.093 where: short stacking energy: -96.762 Base-Backbone interact. energy: 2.003 local terms energy: -100.364300 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -332.245881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.245881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.297767 (E_RNA) where: Base-Base interactions energy: -240.042 where: short stacking energy: -96.837 Base-Backbone interact. energy: -0.620 local terms energy: -91.635219 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -315.329944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.329944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.616673 (E_RNA) where: Base-Base interactions energy: -223.953 where: short stacking energy: -82.728 Base-Backbone interact. energy: 0.056 local terms energy: -91.719277 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -19.980 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: 30 Temperature: 1.157143 Total energy: -314.777808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.777808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.828528 (E_RNA) where: Base-Base interactions energy: -225.608 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.729 local terms energy: -88.491692 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -23.819 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: 4 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -314.371377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.371377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.440486 (E_RNA) where: Base-Base interactions energy: -224.070 where: short stacking energy: -77.609 Base-Backbone interact. energy: -1.308 local terms energy: -89.062543 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -291.833152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.833152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.166642 (E_RNA) where: Base-Base interactions energy: -206.422 where: short stacking energy: -82.224 Base-Backbone interact. energy: -0.823 local terms energy: -84.921504 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -276.388098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.388098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.633576 (E_RNA) where: Base-Base interactions energy: -191.775 where: short stacking energy: -73.460 Base-Backbone interact. energy: -0.854 local terms energy: -84.004892 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -342.157253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.157253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.208495 (E_RNA) where: Base-Base interactions energy: -243.180 where: short stacking energy: -100.633 Base-Backbone interact. energy: -0.125 local terms energy: -98.903553 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -338.487844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.487844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.553895 (E_RNA) where: Base-Base interactions energy: -241.263 where: short stacking energy: -102.356 Base-Backbone interact. energy: -0.562 local terms energy: -96.729286 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -22.820 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: 7 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -320.293416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.293416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.408993 (E_RNA) where: Base-Base interactions energy: -232.343 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.195 local terms energy: -87.871475 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -21.163 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: 6 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -321.585832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.585832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.807168 (E_RNA) where: Base-Base interactions energy: -224.883 where: short stacking energy: -93.128 Base-Backbone interact. energy: -0.233 local terms energy: -96.690904 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -299.093697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.093697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.101727 (E_RNA) where: Base-Base interactions energy: -225.856 where: short stacking energy: -86.482 Base-Backbone interact. energy: -0.442 local terms energy: -72.803221 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -300.930865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.930865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.164702 (E_RNA) where: Base-Base interactions energy: -216.031 where: short stacking energy: -79.156 Base-Backbone interact. energy: -0.770 local terms energy: -84.363251 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -291.487534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.487534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.528113 (E_RNA) where: Base-Base interactions energy: -209.995 where: short stacking energy: -71.118 Base-Backbone interact. energy: 0.211 local terms energy: -81.744732 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -18.612 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -273.988053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.988053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.226944 (E_RNA) where: Base-Base interactions energy: -197.896 where: short stacking energy: -64.899 Base-Backbone interact. energy: 1.466 local terms energy: -77.796744 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -336.484695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.484695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.558418 (E_RNA) where: Base-Base interactions energy: -239.984 where: short stacking energy: -93.200 Base-Backbone interact. energy: -0.572 local terms energy: -96.002280 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -23.948 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: 2 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -342.829132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.829132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.905223 (E_RNA) where: Base-Base interactions energy: -239.076 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.474 local terms energy: -103.354964 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -313.790977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.790977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.876139 (E_RNA) where: Base-Base interactions energy: -223.520 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.644 local terms energy: -89.711571 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -319.948004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.948004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.167485 (E_RNA) where: Base-Base interactions energy: -232.872 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.224 local terms energy: -87.072053 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -310.331660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.331660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.454622 (E_RNA) where: Base-Base interactions energy: -226.300 where: short stacking energy: -84.907 Base-Backbone interact. energy: -0.307 local terms energy: -83.847332 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -19.818 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: 1 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -308.203789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.203789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.505151 (E_RNA) where: Base-Base interactions energy: -217.507 where: short stacking energy: -84.819 Base-Backbone interact. energy: -1.008 local terms energy: -89.990724 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -21.705 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: 5 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -290.341711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.341711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.372155 (E_RNA) where: Base-Base interactions energy: -217.007 where: short stacking energy: -84.040 Base-Backbone interact. energy: 0.504 local terms energy: -73.868890 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -291.931644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.931644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.079594 (E_RNA) where: Base-Base interactions energy: -213.862 where: short stacking energy: -85.326 Base-Backbone interact. energy: -0.501 local terms energy: -77.717035 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -337.318451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.318451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.342970 (E_RNA) where: Base-Base interactions energy: -242.690 where: short stacking energy: -97.840 Base-Backbone interact. energy: -1.108 local terms energy: -93.544601 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -22.307 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: 6 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -323.665024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.665024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.741100 (E_RNA) where: Base-Base interactions energy: -227.699 where: short stacking energy: -87.657 Base-Backbone interact. energy: -0.931 local terms energy: -95.110737 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -334.431501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.431501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.591679 (E_RNA) where: Base-Base interactions energy: -240.843 where: short stacking energy: -96.300 Base-Backbone interact. energy: -0.363 local terms energy: -93.385005 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -24.055 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: 7 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -313.839833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.839833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.862807 (E_RNA) where: Base-Base interactions energy: -233.418 where: short stacking energy: -80.816 Base-Backbone interact. energy: -0.387 local terms energy: -80.057861 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -310.433505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.433505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.553675 (E_RNA) where: Base-Base interactions energy: -234.167 where: short stacking energy: -87.218 Base-Backbone interact. energy: -0.822 local terms energy: -75.564861 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -287.380394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.380394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.403212 (E_RNA) where: Base-Base interactions energy: -207.617 where: short stacking energy: -77.069 Base-Backbone interact. energy: -0.037 local terms energy: -79.750096 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -11.177 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -307.236962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.236962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.557963 (E_RNA) where: Base-Base interactions energy: -223.725 where: short stacking energy: -83.964 Base-Backbone interact. energy: 0.728 local terms energy: -84.561149 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -21.702 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: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -291.797771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.797771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.237480 (E_RNA) where: Base-Base interactions energy: -212.409 where: short stacking energy: -87.368 Base-Backbone interact. energy: -0.365 local terms energy: -79.463003 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -340.491804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.491804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.513691 (E_RNA) where: Base-Base interactions energy: -245.016 where: short stacking energy: -94.377 Base-Backbone interact. energy: -1.606 local terms energy: -93.891582 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -327.477688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.477688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.530241 (E_RNA) where: Base-Base interactions energy: -225.682 where: short stacking energy: -86.204 Base-Backbone interact. energy: 0.143 local terms energy: -101.991274 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -329.393725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.393725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.434251 (E_RNA) where: Base-Base interactions energy: -232.808 where: short stacking energy: -94.667 Base-Backbone interact. energy: -1.079 local terms energy: -95.546897 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -313.754552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.754552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.764241 (E_RNA) where: Base-Base interactions energy: -234.843 where: short stacking energy: -87.887 Base-Backbone interact. energy: -0.700 local terms energy: -78.220666 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -305.746518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.746518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.054696 (E_RNA) where: Base-Base interactions energy: -221.890 where: short stacking energy: -86.520 Base-Backbone interact. energy: -0.545 local terms energy: -83.620065 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -21.462 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: 5 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -305.355321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.355321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.740155 (E_RNA) where: Base-Base interactions energy: -219.001 where: short stacking energy: -84.922 Base-Backbone interact. energy: -0.722 local terms energy: -86.017098 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -24.227 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: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -302.319938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.319938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.688984 (E_RNA) where: Base-Base interactions energy: -217.515 where: short stacking energy: -90.959 Base-Backbone interact. energy: -0.406 local terms energy: -84.768041 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -290.864137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.864137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.153713 (E_RNA) where: Base-Base interactions energy: -220.297 where: short stacking energy: -83.487 Base-Backbone interact. energy: -0.073 local terms energy: -70.783965 where: bonds (distance) C4'-P energy: -7.920 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -20.072 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: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -328.750255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.750255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.822243 (E_RNA) where: Base-Base interactions energy: -234.382 where: short stacking energy: -92.774 Base-Backbone interact. energy: -0.404 local terms energy: -94.036657 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -335.778292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.778292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.837441 (E_RNA) where: Base-Base interactions energy: -235.551 where: short stacking energy: -102.579 Base-Backbone interact. energy: -0.513 local terms energy: -99.774110 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -326.959864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.959864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.038650 (E_RNA) where: Base-Base interactions energy: -237.974 where: short stacking energy: -94.851 Base-Backbone interact. energy: -0.863 local terms energy: -88.201636 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -318.826928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.826928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.852241 (E_RNA) where: Base-Base interactions energy: -227.329 where: short stacking energy: -87.929 Base-Backbone interact. energy: -0.335 local terms energy: -91.188513 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -321.506107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.506107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.551617 (E_RNA) where: Base-Base interactions energy: -234.561 where: short stacking energy: -93.260 Base-Backbone interact. energy: -0.230 local terms energy: -86.760698 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -303.929164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.929164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.942232 (E_RNA) where: Base-Base interactions energy: -213.362 where: short stacking energy: -79.920 Base-Backbone interact. energy: -0.449 local terms energy: -90.131752 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -292.944604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.944604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.016509 (E_RNA) where: Base-Base interactions energy: -219.232 where: short stacking energy: -80.353 Base-Backbone interact. energy: 0.851 local terms energy: -74.635877 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -294.119065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.119065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.146150 (E_RNA) where: Base-Base interactions energy: -212.654 where: short stacking energy: -80.015 Base-Backbone interact. energy: -0.772 local terms energy: -80.719969 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -349.961584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.961584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.961584 (E_RNA) where: Base-Base interactions energy: -257.264 where: short stacking energy: -99.336 Base-Backbone interact. energy: -0.632 local terms energy: -92.066033 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -330.500548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.500548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.500548 (E_RNA) where: Base-Base interactions energy: -233.660 where: short stacking energy: -87.918 Base-Backbone interact. energy: -0.348 local terms energy: -96.492822 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -330.663517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.663517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.743701 (E_RNA) where: Base-Base interactions energy: -248.884 where: short stacking energy: -93.909 Base-Backbone interact. energy: 4.595 local terms energy: -86.454602 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -319.759554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.759554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.762308 (E_RNA) where: Base-Base interactions energy: -226.069 where: short stacking energy: -92.041 Base-Backbone interact. energy: -0.469 local terms energy: -93.224828 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -324.260146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.260146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.493017 (E_RNA) where: Base-Base interactions energy: -238.363 where: short stacking energy: -91.653 Base-Backbone interact. energy: -0.209 local terms energy: -85.921122 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -23.450 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: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -310.126982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.126982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.431842 (E_RNA) where: Base-Base interactions energy: -225.189 where: short stacking energy: -89.127 Base-Backbone interact. energy: 0.085 local terms energy: -85.328346 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -23.538 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: 5 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -303.071952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.071952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.254120 (E_RNA) where: Base-Base interactions energy: -221.151 where: short stacking energy: -83.268 Base-Backbone interact. energy: 0.062 local terms energy: -82.164918 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -294.204109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.204109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.281908 (E_RNA) where: Base-Base interactions energy: -214.878 where: short stacking energy: -87.755 Base-Backbone interact. energy: -0.249 local terms energy: -79.154757 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -21.526 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: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -343.371143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.371143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.371143 (E_RNA) where: Base-Base interactions energy: -240.877 where: short stacking energy: -101.283 Base-Backbone interact. energy: -0.673 local terms energy: -101.821081 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -346.261751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.261751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.353087 (E_RNA) where: Base-Base interactions energy: -255.418 where: short stacking energy: -105.898 Base-Backbone interact. energy: -0.654 local terms energy: -90.280390 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -24.514 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: 3 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -325.323217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.323217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.443648 (E_RNA) where: Base-Base interactions energy: -223.007 where: short stacking energy: -90.949 Base-Backbone interact. energy: -0.758 local terms energy: -101.678408 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -24.015 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: 7 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -330.976772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.976772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.326468 (E_RNA) where: Base-Base interactions energy: -238.962 where: short stacking energy: -92.290 Base-Backbone interact. energy: -0.604 local terms energy: -91.760371 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -320.804456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.804456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.840608 (E_RNA) where: Base-Base interactions energy: -232.605 where: short stacking energy: -98.091 Base-Backbone interact. energy: -1.104 local terms energy: -87.131426 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -288.012783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.012783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.175686 (E_RNA) where: Base-Base interactions energy: -199.872 where: short stacking energy: -71.330 Base-Backbone interact. energy: -0.649 local terms energy: -87.654604 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -17.882 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: 1 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -307.232288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.232288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.393142 (E_RNA) where: Base-Base interactions energy: -223.861 where: short stacking energy: -91.678 Base-Backbone interact. energy: 0.054 local terms energy: -83.586097 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -297.233149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.233149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.277461 (E_RNA) where: Base-Base interactions energy: -220.068 where: short stacking energy: -85.930 Base-Backbone interact. energy: -0.642 local terms energy: -76.567445 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -343.258435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.258435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.421587 (E_RNA) where: Base-Base interactions energy: -244.099 where: short stacking energy: -95.832 Base-Backbone interact. energy: -0.679 local terms energy: -98.643959 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -336.123674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.123674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.200849 (E_RNA) where: Base-Base interactions energy: -235.067 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.319 local terms energy: -100.814478 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -336.273928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.273928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.601779 (E_RNA) where: Base-Base interactions energy: -238.447 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.255 local terms energy: -97.900034 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -25.265 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: 3 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -323.128488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.128488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.311028 (E_RNA) where: Base-Base interactions energy: -236.418 where: short stacking energy: -94.029 Base-Backbone interact. energy: -0.590 local terms energy: -86.303533 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -315.908158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.908158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.928877 (E_RNA) where: Base-Base interactions energy: -227.101 where: short stacking energy: -88.394 Base-Backbone interact. energy: 1.272 local terms energy: -90.100128 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -304.394897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.394897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.432333 (E_RNA) where: Base-Base interactions energy: -211.730 where: short stacking energy: -78.678 Base-Backbone interact. energy: -0.048 local terms energy: -92.654186 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -18.196 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: 4 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -283.075144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.075144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.410051 (E_RNA) where: Base-Base interactions energy: -201.654 where: short stacking energy: -79.182 Base-Backbone interact. energy: -0.238 local terms energy: -81.518217 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -24.033 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: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -297.504547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.504547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.612252 (E_RNA) where: Base-Base interactions energy: -217.917 where: short stacking energy: -89.719 Base-Backbone interact. energy: 0.541 local terms energy: -80.236049 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -22.830 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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -343.915988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.915988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.939264 (E_RNA) where: Base-Base interactions energy: -248.867 where: short stacking energy: -94.806 Base-Backbone interact. energy: -0.414 local terms energy: -94.658387 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -344.297690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.297690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355701 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -97.461 Base-Backbone interact. energy: -0.797 local terms energy: -100.482845 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -331.858452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.858452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.972249 (E_RNA) where: Base-Base interactions energy: -236.459 where: short stacking energy: -94.937 Base-Backbone interact. energy: -1.159 local terms energy: -94.355070 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -27.970 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: 3 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -329.576109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.576109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.061680 (E_RNA) where: Base-Base interactions energy: -235.230 where: short stacking energy: -98.466 Base-Backbone interact. energy: -0.049 local terms energy: -94.782909 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -319.470892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.470892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.641795 (E_RNA) where: Base-Base interactions energy: -221.461 where: short stacking energy: -84.109 Base-Backbone interact. energy: -0.326 local terms energy: -97.854653 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -24.457 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: 5 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -294.475571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.475571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.499987 (E_RNA) where: Base-Base interactions energy: -211.556 where: short stacking energy: -89.474 Base-Backbone interact. energy: -0.899 local terms energy: -82.044325 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -288.801048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.801048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.961572 (E_RNA) where: Base-Base interactions energy: -212.380 where: short stacking energy: -83.045 Base-Backbone interact. energy: -0.229 local terms energy: -76.352187 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -291.578120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.578120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.646166 (E_RNA) where: Base-Base interactions energy: -221.289 where: short stacking energy: -87.833 Base-Backbone interact. energy: -0.399 local terms energy: -69.958417 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -349.914583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.914583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.965208 (E_RNA) where: Base-Base interactions energy: -251.768 where: short stacking energy: -96.694 Base-Backbone interact. energy: -0.718 local terms energy: -97.479076 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -338.329623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.329623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.414799 (E_RNA) where: Base-Base interactions energy: -238.448 where: short stacking energy: -98.926 Base-Backbone interact. energy: -0.902 local terms energy: -99.064883 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -329.163465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.163465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.294355 (E_RNA) where: Base-Base interactions energy: -232.844 where: short stacking energy: -94.012 Base-Backbone interact. energy: -0.293 local terms energy: -96.157830 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -25.734 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: 3 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -332.622907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.622907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.907539 (E_RNA) where: Base-Base interactions energy: -236.982 where: short stacking energy: -93.784 Base-Backbone interact. energy: 0.252 local terms energy: -96.177176 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -24.179 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: 5 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -305.394741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.394741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.719925 (E_RNA) where: Base-Base interactions energy: -221.093 where: short stacking energy: -79.890 Base-Backbone interact. energy: -0.142 local terms energy: -84.484506 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -23.073 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: 6 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -321.215925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.215925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.548703 (E_RNA) where: Base-Base interactions energy: -225.319 where: short stacking energy: -84.563 Base-Backbone interact. energy: 0.688 local terms energy: -96.917858 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -23.025 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: 1 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -299.226611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.226611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.497764 (E_RNA) where: Base-Base interactions energy: -220.286 where: short stacking energy: -78.406 Base-Backbone interact. energy: -0.719 local terms energy: -78.492965 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -17.152 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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -285.353908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.353908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.584266 (E_RNA) where: Base-Base interactions energy: -200.979 where: short stacking energy: -73.998 Base-Backbone interact. energy: -0.596 local terms energy: -84.009507 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -345.608807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.608807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.913608 (E_RNA) where: Base-Base interactions energy: -249.609 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.811 local terms energy: -95.494063 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -333.908726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.908726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.908726 (E_RNA) where: Base-Base interactions energy: -234.841 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.523 local terms energy: -98.544970 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -336.532811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.532811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.801762 (E_RNA) where: Base-Base interactions energy: -243.155 where: short stacking energy: -98.077 Base-Backbone interact. energy: -0.621 local terms energy: -93.025828 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -314.123014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.123014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.412004 (E_RNA) where: Base-Base interactions energy: -220.679 where: short stacking energy: -92.114 Base-Backbone interact. energy: -0.620 local terms energy: -93.113137 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -322.153350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.153350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.469881 (E_RNA) where: Base-Base interactions energy: -234.783 where: short stacking energy: -90.188 Base-Backbone interact. energy: 1.374 local terms energy: -89.060847 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -279.366734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.366734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.898554 (E_RNA) where: Base-Base interactions energy: -191.848 where: short stacking energy: -78.904 Base-Backbone interact. energy: 0.891 local terms energy: -88.940995 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -19.160 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: 6 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -291.837864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.837864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.971738 (E_RNA) where: Base-Base interactions energy: -208.287 where: short stacking energy: -77.457 Base-Backbone interact. energy: -0.769 local terms energy: -82.915556 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -10.651 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -18.160 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: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -259.574086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.574086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.746771 (E_RNA) where: Base-Base interactions energy: -183.371 where: short stacking energy: -61.766 Base-Backbone interact. energy: -1.181 local terms energy: -75.194671 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -7.986 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: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -344.736952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.736952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.789154 (E_RNA) where: Base-Base interactions energy: -240.411 where: short stacking energy: -100.948 Base-Backbone interact. energy: -0.674 local terms energy: -103.703508 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -336.601802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.601802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.601802 (E_RNA) where: Base-Base interactions energy: -246.661 where: short stacking energy: -95.267 Base-Backbone interact. energy: -0.875 local terms energy: -89.066191 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -338.115948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.115948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.338341 (E_RNA) where: Base-Base interactions energy: -246.521 where: short stacking energy: -106.785 Base-Backbone interact. energy: -0.265 local terms energy: -91.552921 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -23.084 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: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -326.967541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.967541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.187615 (E_RNA) where: Base-Base interactions energy: -233.918 where: short stacking energy: -89.384 Base-Backbone interact. energy: -0.410 local terms energy: -92.859660 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -24.682 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: 1 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -295.057478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.057478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.102639 (E_RNA) where: Base-Base interactions energy: -217.692 where: short stacking energy: -83.536 Base-Backbone interact. energy: -1.236 local terms energy: -76.175358 where: bonds (distance) C4'-P energy: -9.445 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -304.254077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.254077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.310328 (E_RNA) where: Base-Base interactions energy: -220.530 where: short stacking energy: -83.197 Base-Backbone interact. energy: 0.160 local terms energy: -83.940554 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -292.883384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.883384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.955053 (E_RNA) where: Base-Base interactions energy: -214.511 where: short stacking energy: -84.864 Base-Backbone interact. energy: -0.633 local terms energy: -77.810721 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -281.435989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.435989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.471783 (E_RNA) where: Base-Base interactions energy: -206.054 where: short stacking energy: -85.512 Base-Backbone interact. energy: -0.326 local terms energy: -75.091868 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -348.719397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.719397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.815426 (E_RNA) where: Base-Base interactions energy: -243.401 where: short stacking energy: -97.600 Base-Backbone interact. energy: -0.570 local terms energy: -104.844504 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -343.052556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.052556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.405103 (E_RNA) where: Base-Base interactions energy: -251.163 where: short stacking energy: -95.517 Base-Backbone interact. energy: -1.348 local terms energy: -90.894800 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -330.858231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.858231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.892263 (E_RNA) where: Base-Base interactions energy: -243.888 where: short stacking energy: -99.046 Base-Backbone interact. energy: 0.693 local terms energy: -87.697184 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -307.471691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.471691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.678069 (E_RNA) where: Base-Base interactions energy: -215.590 where: short stacking energy: -75.358 Base-Backbone interact. energy: -0.676 local terms energy: -91.411668 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -312.506000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.506000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.784590 (E_RNA) where: Base-Base interactions energy: -227.892 where: short stacking energy: -86.299 Base-Backbone interact. energy: -1.002 local terms energy: -83.890518 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -18.910 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: 3 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -306.284333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.284333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.490676 (E_RNA) where: Base-Base interactions energy: -215.823 where: short stacking energy: -72.148 Base-Backbone interact. energy: -0.853 local terms energy: -89.814352 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -20.772 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: 4 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -286.415812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.415812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.425513 (E_RNA) where: Base-Base interactions energy: -198.701 where: short stacking energy: -70.753 Base-Backbone interact. energy: -0.700 local terms energy: -87.024086 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -277.728981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.728981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.778872 (E_RNA) where: Base-Base interactions energy: -201.493 where: short stacking energy: -78.001 Base-Backbone interact. energy: -0.357 local terms energy: -75.928671 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -19.807 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: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -345.485323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.485323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.555952 (E_RNA) where: Base-Base interactions energy: -246.247 where: short stacking energy: -95.812 Base-Backbone interact. energy: 0.012 local terms energy: -99.320535 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -23.103 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: 8 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -339.792914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.792914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.899503 (E_RNA) where: Base-Base interactions energy: -242.459 where: short stacking energy: -98.409 Base-Backbone interact. energy: -0.741 local terms energy: -96.699110 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -25.590 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: 1 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -322.873691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.873691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.873691 (E_RNA) where: Base-Base interactions energy: -235.851 where: short stacking energy: -100.649 Base-Backbone interact. energy: -0.702 local terms energy: -86.321192 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -328.590846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.590846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.639931 (E_RNA) where: Base-Base interactions energy: -239.884 where: short stacking energy: -91.709 Base-Backbone interact. energy: -1.156 local terms energy: -87.600208 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -299.651560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.651560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.776021 (E_RNA) where: Base-Base interactions energy: -216.423 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.620 local terms energy: -82.733120 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -17.271 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: 44 Temperature: 1.221429 Total energy: -300.471938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.471938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.513458 (E_RNA) where: Base-Base interactions energy: -214.674 where: short stacking energy: -83.803 Base-Backbone interact. energy: -1.627 local terms energy: -84.212782 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -303.499099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.499099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.563256 (E_RNA) where: Base-Base interactions energy: -221.762 where: short stacking energy: -79.347 Base-Backbone interact. energy: -0.405 local terms energy: -81.396235 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -20.849 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: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -286.042643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.042643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.130493 (E_RNA) where: Base-Base interactions energy: -209.422 where: short stacking energy: -81.053 Base-Backbone interact. energy: -0.266 local terms energy: -76.441994 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -343.533740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.533740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.562710 (E_RNA) where: Base-Base interactions energy: -248.393 where: short stacking energy: -92.631 Base-Backbone interact. energy: -0.287 local terms energy: -94.882147 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -331.105092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.105092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.152217 (E_RNA) where: Base-Base interactions energy: -236.660 where: short stacking energy: -90.852 Base-Backbone interact. energy: -0.512 local terms energy: -93.980060 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -320.144642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.144642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.205477 (E_RNA) where: Base-Base interactions energy: -233.902 where: short stacking energy: -93.418 Base-Backbone interact. energy: -0.770 local terms energy: -85.533612 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -23.543 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: 2 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -325.553052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.553052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.712196 (E_RNA) where: Base-Base interactions energy: -238.456 where: short stacking energy: -91.602 Base-Backbone interact. energy: -1.006 local terms energy: -86.250389 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -22.866 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: 3 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -307.116012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.116012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.336461 (E_RNA) where: Base-Base interactions energy: -217.560 where: short stacking energy: -82.237 Base-Backbone interact. energy: -0.700 local terms energy: -89.077161 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -310.074374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.074374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.267640 (E_RNA) where: Base-Base interactions energy: -228.343 where: short stacking energy: -88.648 Base-Backbone interact. energy: -0.884 local terms energy: -81.040345 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -280.743486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.743486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.916417 (E_RNA) where: Base-Base interactions energy: -203.802 where: short stacking energy: -67.892 Base-Backbone interact. energy: -0.637 local terms energy: -76.477788 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -283.063777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.063777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.063777 (E_RNA) where: Base-Base interactions energy: -206.012 where: short stacking energy: -78.108 Base-Backbone interact. energy: -0.608 local terms energy: -76.443274 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -348.214190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.214190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.264223 (E_RNA) where: Base-Base interactions energy: -252.301 where: short stacking energy: -100.355 Base-Backbone interact. energy: -0.639 local terms energy: -95.324624 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -341.574129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.574129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.593547 (E_RNA) where: Base-Base interactions energy: -238.239 where: short stacking energy: -91.109 Base-Backbone interact. energy: -0.533 local terms energy: -102.821382 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -325.963571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.963571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.253282 (E_RNA) where: Base-Base interactions energy: -221.713 where: short stacking energy: -91.509 Base-Backbone interact. energy: -1.335 local terms energy: -103.205236 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -25.467 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: 2 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -317.578235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.578235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.596354 (E_RNA) where: Base-Base interactions energy: -229.736 where: short stacking energy: -89.135 Base-Backbone interact. energy: -0.568 local terms energy: -87.293210 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -21.038 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: 6 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -308.472186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.472186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.560008 (E_RNA) where: Base-Base interactions energy: -218.123 where: short stacking energy: -86.846 Base-Backbone interact. energy: -0.590 local terms energy: -89.846743 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -24.226 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: 3 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -302.711584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.711584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.976439 (E_RNA) where: Base-Base interactions energy: -220.949 where: short stacking energy: -89.586 Base-Backbone interact. energy: -0.491 local terms energy: -81.536573 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -23.306 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: 4 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -292.902061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.902061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.573211 (E_RNA) where: Base-Base interactions energy: -215.228 where: short stacking energy: -74.204 Base-Backbone interact. energy: -0.161 local terms energy: -78.184485 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -289.838782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.838782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.205474 (E_RNA) where: Base-Base interactions energy: -208.458 where: short stacking energy: -78.436 Base-Backbone interact. energy: -0.387 local terms energy: -81.361054 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -20.693 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -353.325707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.325707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.398404 (E_RNA) where: Base-Base interactions energy: -255.434 where: short stacking energy: -101.454 Base-Backbone interact. energy: -0.738 local terms energy: -97.225420 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -332.915943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.915943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.075773 (E_RNA) where: Base-Base interactions energy: -241.585 where: short stacking energy: -95.235 Base-Backbone interact. energy: -0.364 local terms energy: -91.126387 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -324.041647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.041647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.119646 (E_RNA) where: Base-Base interactions energy: -235.306 where: short stacking energy: -98.984 Base-Backbone interact. energy: -0.876 local terms energy: -87.936731 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -321.232789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.232789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.346025 (E_RNA) where: Base-Base interactions energy: -224.558 where: short stacking energy: -91.875 Base-Backbone interact. energy: -0.595 local terms energy: -96.192718 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -20.963 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: 47 Temperature: 1.157143 Total energy: -311.187789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.187789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.470238 (E_RNA) where: Base-Base interactions energy: -219.983 where: short stacking energy: -89.233 Base-Backbone interact. energy: -0.502 local terms energy: -90.984810 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -304.908894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.908894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.085535 (E_RNA) where: Base-Base interactions energy: -226.801 where: short stacking energy: -87.746 Base-Backbone interact. energy: 1.446 local terms energy: -79.731109 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -11.429 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -279.160942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.160942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.416634 (E_RNA) where: Base-Base interactions energy: -200.842 where: short stacking energy: -83.735 Base-Backbone interact. energy: -0.040 local terms energy: -78.534697 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -18.342 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: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -296.243661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.243661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.258605 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -80.665 Base-Backbone interact. energy: 0.485 local terms energy: -78.680402 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -336.884072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.884072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.025541 (E_RNA) where: Base-Base interactions energy: -237.006 where: short stacking energy: -93.035 Base-Backbone interact. energy: -1.138 local terms energy: -98.881278 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -26.528 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: 7 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -347.269425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.269425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.446771 (E_RNA) where: Base-Base interactions energy: -246.925 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.972 local terms energy: -99.550157 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -24.967 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: 2 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -325.337691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.337691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.432120 (E_RNA) where: Base-Base interactions energy: -236.090 where: short stacking energy: -93.448 Base-Backbone interact. energy: -0.544 local terms energy: -88.798309 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -334.476523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.476523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.687965 (E_RNA) where: Base-Base interactions energy: -246.554 where: short stacking energy: -95.599 Base-Backbone interact. energy: -0.219 local terms energy: -87.914508 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -25.285 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: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -300.374807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.374807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.477997 (E_RNA) where: Base-Base interactions energy: -217.922 where: short stacking energy: -78.183 Base-Backbone interact. energy: -0.250 local terms energy: -82.305386 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -295.921174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.921174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.052905 (E_RNA) where: Base-Base interactions energy: -213.742 where: short stacking energy: -82.296 Base-Backbone interact. energy: -0.180 local terms energy: -82.131006 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -303.302876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.302876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.374170 (E_RNA) where: Base-Base interactions energy: -210.619 where: short stacking energy: -84.896 Base-Backbone interact. energy: 0.790 local terms energy: -93.545267 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -277.484450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.484450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.719670 (E_RNA) where: Base-Base interactions energy: -200.401 where: short stacking energy: -74.687 Base-Backbone interact. energy: -0.314 local terms energy: -77.004910 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -9.826 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -338.146446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.146446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.201103 (E_RNA) where: Base-Base interactions energy: -243.051 where: short stacking energy: -102.756 Base-Backbone interact. energy: -0.639 local terms energy: -94.510752 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -342.648076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.648076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.839851 (E_RNA) where: Base-Base interactions energy: -240.180 where: short stacking energy: -101.645 Base-Backbone interact. energy: -0.624 local terms energy: -102.036736 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -25.899 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: 2 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -321.677339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.677339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.794864 (E_RNA) where: Base-Base interactions energy: -231.902 where: short stacking energy: -93.706 Base-Backbone interact. energy: -0.477 local terms energy: -89.416212 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -330.149857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.149857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.291850 (E_RNA) where: Base-Base interactions energy: -234.342 where: short stacking energy: -82.432 Base-Backbone interact. energy: -0.342 local terms energy: -95.608027 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -323.240087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.240087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.366836 (E_RNA) where: Base-Base interactions energy: -226.796 where: short stacking energy: -89.206 Base-Backbone interact. energy: 0.313 local terms energy: -96.883230 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -23.501 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: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -293.652493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.652493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.076481 (E_RNA) where: Base-Base interactions energy: -211.915 where: short stacking energy: -76.902 Base-Backbone interact. energy: -1.782 local terms energy: -80.379429 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -282.706586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.706586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.774431 (E_RNA) where: Base-Base interactions energy: -200.560 where: short stacking energy: -72.971 Base-Backbone interact. energy: 0.466 local terms energy: -82.679842 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -14.914 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: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -299.083573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.083573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.304397 (E_RNA) where: Base-Base interactions energy: -204.530 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.423 local terms energy: -94.351406 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -353.732897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.732897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.750064 (E_RNA) where: Base-Base interactions energy: -257.888 where: short stacking energy: -101.836 Base-Backbone interact. energy: 1.046 local terms energy: -96.907515 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -332.097909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.097909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.140488 (E_RNA) where: Base-Base interactions energy: -237.405 where: short stacking energy: -91.346 Base-Backbone interact. energy: -0.284 local terms energy: -94.451888 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -333.058297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.058297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.096671 (E_RNA) where: Base-Base interactions energy: -240.766 where: short stacking energy: -97.790 Base-Backbone interact. energy: 0.345 local terms energy: -92.675680 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -22.928 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: 2 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -311.778404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.778404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.861037 (E_RNA) where: Base-Base interactions energy: -220.925 where: short stacking energy: -74.709 Base-Backbone interact. energy: -0.522 local terms energy: -90.414561 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -304.231499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.231499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.270295 (E_RNA) where: Base-Base interactions energy: -224.762 where: short stacking energy: -87.979 Base-Backbone interact. energy: -0.364 local terms energy: -79.143788 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -288.873745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.873745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.153796 (E_RNA) where: Base-Base interactions energy: -206.523 where: short stacking energy: -78.321 Base-Backbone interact. energy: -0.350 local terms energy: -82.280964 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -303.928812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.928812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.155543 (E_RNA) where: Base-Base interactions energy: -210.570 where: short stacking energy: -77.777 Base-Backbone interact. energy: -0.205 local terms energy: -93.381368 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -23.826 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -277.877995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.877995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.995630 (E_RNA) where: Base-Base interactions energy: -199.242 where: short stacking energy: -73.328 Base-Backbone interact. energy: -0.618 local terms energy: -78.135919 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -352.460191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.460191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.594067 (E_RNA) where: Base-Base interactions energy: -247.844 where: short stacking energy: -99.442 Base-Backbone interact. energy: -0.475 local terms energy: -104.274841 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -26.552 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: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -344.709876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.709876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.005306 (E_RNA) where: Base-Base interactions energy: -241.746 where: short stacking energy: -95.097 Base-Backbone interact. energy: 0.074 local terms energy: -103.333396 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -25.371 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: 8 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -331.940293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.940293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.988900 (E_RNA) where: Base-Base interactions energy: -239.380 where: short stacking energy: -91.315 Base-Backbone interact. energy: -0.513 local terms energy: -92.095667 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -25.720 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: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -316.622671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.622671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.842854 (E_RNA) where: Base-Base interactions energy: -222.991 where: short stacking energy: -94.033 Base-Backbone interact. energy: -0.284 local terms energy: -93.568149 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -22.867 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: 4 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -303.839879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.839879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.941758 (E_RNA) where: Base-Base interactions energy: -212.407 where: short stacking energy: -89.161 Base-Backbone interact. energy: -1.114 local terms energy: -90.421245 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -304.698186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.698186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.733203 (E_RNA) where: Base-Base interactions energy: -213.540 where: short stacking energy: -85.328 Base-Backbone interact. energy: 1.778 local terms energy: -92.970731 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -283.399041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.399041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.378661 (E_RNA) where: Base-Base interactions energy: -195.558 where: short stacking energy: -69.160 Base-Backbone interact. energy: 2.397 local terms energy: -92.217514 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -290.019117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.019117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.066339 (E_RNA) where: Base-Base interactions energy: -213.404 where: short stacking energy: -82.176 Base-Backbone interact. energy: 0.684 local terms energy: -77.346555 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -21.218 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: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -355.351787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.351787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.484104 (E_RNA) where: Base-Base interactions energy: -254.708 where: short stacking energy: -106.370 Base-Backbone interact. energy: -0.290 local terms energy: -100.485751 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -341.464556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.464556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.489132 (E_RNA) where: Base-Base interactions energy: -238.256 where: short stacking energy: -94.346 Base-Backbone interact. energy: 0.194 local terms energy: -103.427475 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -327.173874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.173874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.217662 (E_RNA) where: Base-Base interactions energy: -231.022 where: short stacking energy: -88.492 Base-Backbone interact. energy: -0.518 local terms energy: -95.677570 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -23.050 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -321.635268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.635268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.663521 (E_RNA) where: Base-Base interactions energy: -231.507 where: short stacking energy: -91.240 Base-Backbone interact. energy: -1.699 local terms energy: -88.458132 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -21.081 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: 3 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -309.147022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.147022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.300414 (E_RNA) where: Base-Base interactions energy: -220.519 where: short stacking energy: -84.524 Base-Backbone interact. energy: -1.139 local terms energy: -87.642699 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -16.746 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: 4 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -285.497508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.497508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.886182 (E_RNA) where: Base-Base interactions energy: -206.878 where: short stacking energy: -79.345 Base-Backbone interact. energy: -0.749 local terms energy: -78.258504 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -16.170 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: 6 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -295.761234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.761234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.919972 (E_RNA) where: Base-Base interactions energy: -207.537 where: short stacking energy: -88.294 Base-Backbone interact. energy: -0.419 local terms energy: -87.963867 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -23.808 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: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -294.308512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.308512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.386605 (E_RNA) where: Base-Base interactions energy: -205.051 where: short stacking energy: -65.595 Base-Backbone interact. energy: -0.037 local terms energy: -89.298840 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -18.779 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: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -355.933324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.933324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.993831 (E_RNA) where: Base-Base interactions energy: -258.226 where: short stacking energy: -95.148 Base-Backbone interact. energy: 2.063 local terms energy: -99.830614 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -24.494 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: 7 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -337.193929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.193929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.257327 (E_RNA) where: Base-Base interactions energy: -242.623 where: short stacking energy: -91.598 Base-Backbone interact. energy: -1.145 local terms energy: -93.489387 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -22.872 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: 8 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -333.696939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.696939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.710958 (E_RNA) where: Base-Base interactions energy: -238.683 where: short stacking energy: -89.762 Base-Backbone interact. energy: -0.547 local terms energy: -94.480373 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -321.491894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.491894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.551196 (E_RNA) where: Base-Base interactions energy: -226.954 where: short stacking energy: -99.639 Base-Backbone interact. energy: -0.468 local terms energy: -94.129208 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -27.272 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: 3 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -309.045527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.045527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.138955 (E_RNA) where: Base-Base interactions energy: -214.813 where: short stacking energy: -92.642 Base-Backbone interact. energy: -0.811 local terms energy: -93.514448 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -27.102 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: 53 Temperature: 1.221429 Total energy: -310.428329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.428329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.549606 (E_RNA) where: Base-Base interactions energy: -219.830 where: short stacking energy: -91.658 Base-Backbone interact. energy: -0.549 local terms energy: -90.170660 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -299.836767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.836767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.903598 (E_RNA) where: Base-Base interactions energy: -210.291 where: short stacking energy: -89.365 Base-Backbone interact. energy: -1.068 local terms energy: -88.544645 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -271.098424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.098424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.193369 (E_RNA) where: Base-Base interactions energy: -205.021 where: short stacking energy: -71.830 Base-Backbone interact. energy: -0.185 local terms energy: -65.987032 where: bonds (distance) C4'-P energy: -7.947 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -351.128926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.128926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.136103 (E_RNA) where: Base-Base interactions energy: -257.812 where: short stacking energy: -102.334 Base-Backbone interact. energy: 3.221 local terms energy: -96.544539 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -26.419 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: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -333.716897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.716897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.776598 (E_RNA) where: Base-Base interactions energy: -232.975 where: short stacking energy: -93.612 Base-Backbone interact. energy: -0.779 local terms energy: -100.023497 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -23.670 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: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -319.662886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.662886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.859301 (E_RNA) where: Base-Base interactions energy: -226.240 where: short stacking energy: -97.758 Base-Backbone interact. energy: -0.976 local terms energy: -92.643207 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -312.918134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.918134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.047205 (E_RNA) where: Base-Base interactions energy: -222.977 where: short stacking energy: -82.251 Base-Backbone interact. energy: 1.295 local terms energy: -91.364491 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -19.209 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: 54 Temperature: 1.157143 Total energy: -310.281203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.281203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.857400 (E_RNA) where: Base-Base interactions energy: -216.556 where: short stacking energy: -83.088 Base-Backbone interact. energy: -0.550 local terms energy: -93.751352 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -298.792463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.792463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.959415 (E_RNA) where: Base-Base interactions energy: -215.399 where: short stacking energy: -87.986 Base-Backbone interact. energy: 1.064 local terms energy: -84.624348 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -292.580868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.580868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.946855 (E_RNA) where: Base-Base interactions energy: -207.574 where: short stacking energy: -89.139 Base-Backbone interact. energy: 0.004 local terms energy: -85.376506 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -19.844 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: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -277.048457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.048457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.068456 (E_RNA) where: Base-Base interactions energy: -201.047 where: short stacking energy: -72.060 Base-Backbone interact. energy: 0.465 local terms energy: -76.486986 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -350.308286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.308286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.324058 (E_RNA) where: Base-Base interactions energy: -249.029 where: short stacking energy: -93.829 Base-Backbone interact. energy: -0.154 local terms energy: -101.140593 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -339.078542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.078542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.193930 (E_RNA) where: Base-Base interactions energy: -239.789 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.593 local terms energy: -98.812217 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -25.390 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: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -320.911653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.911653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.964652 (E_RNA) where: Base-Base interactions energy: -224.563 where: short stacking energy: -88.706 Base-Backbone interact. energy: -0.446 local terms energy: -95.955016 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -315.538432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.538432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.618187 (E_RNA) where: Base-Base interactions energy: -222.000 where: short stacking energy: -83.458 Base-Backbone interact. energy: 3.443 local terms energy: -97.061035 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -20.912 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: 2 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -302.955234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.955234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.164218 (E_RNA) where: Base-Base interactions energy: -214.075 where: short stacking energy: -89.035 Base-Backbone interact. energy: -0.527 local terms energy: -88.562672 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -295.392234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.392234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.919830 (E_RNA) where: Base-Base interactions energy: -208.881 where: short stacking energy: -87.576 Base-Backbone interact. energy: -1.175 local terms energy: -85.864121 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -20.971 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: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -280.335171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.335171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.610782 (E_RNA) where: Base-Base interactions energy: -208.844 where: short stacking energy: -71.844 Base-Backbone interact. energy: -0.996 local terms energy: -70.770504 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -6.594 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -18.369 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: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -273.557424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.557424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.084523 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -75.907 Base-Backbone interact. energy: 0.725 local terms energy: -79.868550 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 3.527 (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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -361.437677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.437677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.437677 (E_RNA) where: Base-Base interactions energy: -261.629 where: short stacking energy: -104.515 Base-Backbone interact. energy: 1.395 local terms energy: -101.203695 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -349.248307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.248307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.371168 (E_RNA) where: Base-Base interactions energy: -247.368 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.384 local terms energy: -101.619212 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -316.459905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.459905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.524383 (E_RNA) where: Base-Base interactions energy: -228.855 where: short stacking energy: -89.910 Base-Backbone interact. energy: -0.640 local terms energy: -87.029228 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -314.695794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.695794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.757552 (E_RNA) where: Base-Base interactions energy: -223.615 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.645 local terms energy: -90.498238 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -313.082263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.082263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.208773 (E_RNA) where: Base-Base interactions energy: -224.942 where: short stacking energy: -91.946 Base-Backbone interact. energy: -0.447 local terms energy: -87.819694 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -23.358 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: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -287.283134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.283134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.460105 (E_RNA) where: Base-Base interactions energy: -203.867 where: short stacking energy: -75.426 Base-Backbone interact. energy: -0.564 local terms energy: -83.028562 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -301.708695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.708695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.043571 (E_RNA) where: Base-Base interactions energy: -215.916 where: short stacking energy: -85.890 Base-Backbone interact. energy: 0.637 local terms energy: -86.765187 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -24.765 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: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -273.218726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.218726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.878009 (E_RNA) where: Base-Base interactions energy: -203.424 where: short stacking energy: -77.536 Base-Backbone interact. energy: 0.072 local terms energy: -70.525755 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -4.485 tors. eta vs tors. theta energy: -15.086 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: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -354.757829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.757829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.807668 (E_RNA) where: Base-Base interactions energy: -252.461 where: short stacking energy: -102.732 Base-Backbone interact. energy: -0.513 local terms energy: -101.833045 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -337.722965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.722965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.835993 (E_RNA) where: Base-Base interactions energy: -238.555 where: short stacking energy: -96.196 Base-Backbone interact. energy: -0.377 local terms energy: -98.903174 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -24.324 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: 57 Temperature: 1.028571 Total energy: -326.156468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.156468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.306235 (E_RNA) where: Base-Base interactions energy: -231.779 where: short stacking energy: -91.304 Base-Backbone interact. energy: 0.546 local terms energy: -95.073421 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -23.648 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: 2 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -315.592862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.592862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.629159 (E_RNA) where: Base-Base interactions energy: -227.336 where: short stacking energy: -81.074 Base-Backbone interact. energy: 0.525 local terms energy: -88.818690 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -312.388046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.388046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.610666 (E_RNA) where: Base-Base interactions energy: -227.909 where: short stacking energy: -88.504 Base-Backbone interact. energy: -0.320 local terms energy: -84.381295 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -286.219867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.219867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.555642 (E_RNA) where: Base-Base interactions energy: -208.871 where: short stacking energy: -72.486 Base-Backbone interact. energy: -0.348 local terms energy: -77.337195 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -303.105262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.105262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.391611 (E_RNA) where: Base-Base interactions energy: -219.353 where: short stacking energy: -89.480 Base-Backbone interact. energy: -0.688 local terms energy: -83.350335 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -24.239 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: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -294.672010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.672010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.790565 (E_RNA) where: Base-Base interactions energy: -206.821 where: short stacking energy: -79.271 Base-Backbone interact. energy: 0.017 local terms energy: -87.986429 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -351.121779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.121779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.139523 (E_RNA) where: Base-Base interactions energy: -246.056 where: short stacking energy: -96.416 Base-Backbone interact. energy: 0.396 local terms energy: -105.480167 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -335.594976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.594976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.688831 (E_RNA) where: Base-Base interactions energy: -233.665 where: short stacking energy: -100.749 Base-Backbone interact. energy: -0.026 local terms energy: -101.997511 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -335.396188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.396188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.424590 (E_RNA) where: Base-Base interactions energy: -239.598 where: short stacking energy: -98.754 Base-Backbone interact. energy: -0.442 local terms energy: -95.384078 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -312.072954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.072954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.108387 (E_RNA) where: Base-Base interactions energy: -221.570 where: short stacking energy: -86.355 Base-Backbone interact. energy: -1.291 local terms energy: -89.247708 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -297.705300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.705300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.893109 (E_RNA) where: Base-Base interactions energy: -214.506 where: short stacking energy: -86.628 Base-Backbone interact. energy: -0.397 local terms energy: -82.989996 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -300.496830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.496830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.857045 (E_RNA) where: Base-Base interactions energy: -215.878 where: short stacking energy: -77.908 Base-Backbone interact. energy: -0.480 local terms energy: -84.499881 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -267.949143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.949143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.110950 (E_RNA) where: Base-Base interactions energy: -191.482 where: short stacking energy: -78.993 Base-Backbone interact. energy: 1.103 local terms energy: -77.732216 where: bonds (distance) C4'-P energy: -10.047 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -284.220271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.220271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.422390 (E_RNA) where: Base-Base interactions energy: -200.853 where: short stacking energy: -72.496 Base-Backbone interact. energy: -0.111 local terms energy: -83.458010 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -351.872610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.872610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.906547 (E_RNA) where: Base-Base interactions energy: -250.606 where: short stacking energy: -100.736 Base-Backbone interact. energy: 0.169 local terms energy: -101.469220 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -336.240209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.240209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.244518 (E_RNA) where: Base-Base interactions energy: -238.898 where: short stacking energy: -99.501 Base-Backbone interact. energy: -0.577 local terms energy: -96.769871 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -326.827206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.827206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.917525 (E_RNA) where: Base-Base interactions energy: -231.564 where: short stacking energy: -91.974 Base-Backbone interact. energy: -0.267 local terms energy: -95.085857 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -23.441 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: 4 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -316.821026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.821026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.862902 (E_RNA) where: Base-Base interactions energy: -225.062 where: short stacking energy: -86.395 Base-Backbone interact. energy: -0.506 local terms energy: -91.295238 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -304.161151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.161151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.233615 (E_RNA) where: Base-Base interactions energy: -211.699 where: short stacking energy: -80.565 Base-Backbone interact. energy: -0.376 local terms energy: -92.158798 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -288.366810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.366810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.566854 (E_RNA) where: Base-Base interactions energy: -209.206 where: short stacking energy: -75.092 Base-Backbone interact. energy: -1.270 local terms energy: -78.091109 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -18.655 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: 59 Temperature: 1.285714 Total energy: -298.121004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.121004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.181411 (E_RNA) where: Base-Base interactions energy: -209.629 where: short stacking energy: -78.356 Base-Backbone interact. energy: -0.158 local terms energy: -88.394208 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -19.062 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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -287.729630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.729630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.878766 (E_RNA) where: Base-Base interactions energy: -206.153 where: short stacking energy: -82.197 Base-Backbone interact. energy: -0.228 local terms energy: -81.497214 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -19.932 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: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -354.829817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.829817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.850058 (E_RNA) where: Base-Base interactions energy: -259.651 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.297 local terms energy: -94.901945 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -336.231213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.231213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.231213 (E_RNA) where: Base-Base interactions energy: -237.266 where: short stacking energy: -93.185 Base-Backbone interact. energy: -0.335 local terms energy: -98.631067 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -333.127053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.127053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.155983 (E_RNA) where: Base-Base interactions energy: -237.559 where: short stacking energy: -92.874 Base-Backbone interact. energy: -0.685 local terms energy: -94.912336 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -21.639 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: 4 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -318.029430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.029430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.219779 (E_RNA) where: Base-Base interactions energy: -233.831 where: short stacking energy: -87.989 Base-Backbone interact. energy: -1.259 local terms energy: -83.129773 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -19.315 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: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -310.232946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.232946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.402743 (E_RNA) where: Base-Base interactions energy: -219.424 where: short stacking energy: -90.372 Base-Backbone interact. energy: -0.549 local terms energy: -90.430277 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -23.650 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: 5 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -299.682581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.682581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.930916 (E_RNA) where: Base-Base interactions energy: -215.325 where: short stacking energy: -79.782 Base-Backbone interact. energy: -0.146 local terms energy: -84.460342 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -19.946 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: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -291.383544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.383544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.503997 (E_RNA) where: Base-Base interactions energy: -208.334 where: short stacking energy: -79.681 Base-Backbone interact. energy: -0.885 local terms energy: -82.284774 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -277.284554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.284554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.324385 (E_RNA) where: Base-Base interactions energy: -199.254 where: short stacking energy: -76.477 Base-Backbone interact. energy: -0.922 local terms energy: -77.148945 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -348.960611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.960611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.085609 (E_RNA) where: Base-Base interactions energy: -254.589 where: short stacking energy: -104.946 Base-Backbone interact. energy: 0.202 local terms energy: -94.699014 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -22.667 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: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -335.320624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.320624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.350180 (E_RNA) where: Base-Base interactions energy: -241.191 where: short stacking energy: -91.726 Base-Backbone interact. energy: 0.063 local terms energy: -94.221638 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -337.853731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.853731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.882113 (E_RNA) where: Base-Base interactions energy: -243.283 where: short stacking energy: -101.697 Base-Backbone interact. energy: 0.051 local terms energy: -94.649330 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -320.450305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.450305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.565612 (E_RNA) where: Base-Base interactions energy: -228.511 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.503 local terms energy: -91.551405 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -314.338970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.338970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.685471 (E_RNA) where: Base-Base interactions energy: -228.374 where: short stacking energy: -90.217 Base-Backbone interact. energy: -0.907 local terms energy: -85.404479 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -303.370644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.370644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.515101 (E_RNA) where: Base-Base interactions energy: -219.175 where: short stacking energy: -81.897 Base-Backbone interact. energy: -0.353 local terms energy: -83.986848 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -292.430318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.430318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.805508 (E_RNA) where: Base-Base interactions energy: -205.127 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.100 local terms energy: -87.578635 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -281.024764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.024764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.267427 (E_RNA) where: Base-Base interactions energy: -207.550 where: short stacking energy: -83.112 Base-Backbone interact. energy: 1.095 local terms energy: -74.812540 where: bonds (distance) C4'-P energy: -10.304 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -352.996555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.996555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.996555 (E_RNA) where: Base-Base interactions energy: -257.242 where: short stacking energy: -99.088 Base-Backbone interact. energy: -0.171 local terms energy: -95.583954 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -347.055941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.055941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.136958 (E_RNA) where: Base-Base interactions energy: -246.390 where: short stacking energy: -104.876 Base-Backbone interact. energy: -0.473 local terms energy: -100.273748 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -345.675684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.675684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.717619 (E_RNA) where: Base-Base interactions energy: -244.434 where: short stacking energy: -87.712 Base-Backbone interact. energy: -0.835 local terms energy: -100.447804 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -23.188 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: 2 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -323.563847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.563847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.733769 (E_RNA) where: Base-Base interactions energy: -233.362 where: short stacking energy: -94.108 Base-Backbone interact. energy: -0.586 local terms energy: -89.784933 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -25.380 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: 4 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -311.700784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.700784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.708370 (E_RNA) where: Base-Base interactions energy: -220.954 where: short stacking energy: -88.579 Base-Backbone interact. energy: -0.607 local terms energy: -90.147431 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -310.500038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.500038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.713656 (E_RNA) where: Base-Base interactions energy: -210.179 where: short stacking energy: -87.520 Base-Backbone interact. energy: -0.562 local terms energy: -99.973345 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -21.575 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: 5 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -297.850588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.850588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.884449 (E_RNA) where: Base-Base interactions energy: -209.355 where: short stacking energy: -78.384 Base-Backbone interact. energy: -1.025 local terms energy: -87.504400 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -16.132 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -288.975271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.975271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.124114 (E_RNA) where: Base-Base interactions energy: -204.113 where: short stacking energy: -73.409 Base-Backbone interact. energy: -0.564 local terms energy: -84.447283 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -22.647 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: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -345.863584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.863584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.863584 (E_RNA) where: Base-Base interactions energy: -249.438 where: short stacking energy: -97.753 Base-Backbone interact. energy: -0.570 local terms energy: -95.856218 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -329.583054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.583054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.600962 (E_RNA) where: Base-Base interactions energy: -237.014 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.475 local terms energy: -92.112436 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -321.154837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.154837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.259145 (E_RNA) where: Base-Base interactions energy: -231.029 where: short stacking energy: -92.189 Base-Backbone interact. energy: -0.515 local terms energy: -89.715943 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -316.712441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.712441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.807762 (E_RNA) where: Base-Base interactions energy: -221.702 where: short stacking energy: -87.974 Base-Backbone interact. energy: -0.348 local terms energy: -94.758547 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -313.635255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.635255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.832751 (E_RNA) where: Base-Base interactions energy: -231.066 where: short stacking energy: -86.192 Base-Backbone interact. energy: 0.284 local terms energy: -83.051042 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -25.266 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: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -311.815901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.815901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.057007 (E_RNA) where: Base-Base interactions energy: -228.658 where: short stacking energy: -97.885 Base-Backbone interact. energy: -0.580 local terms energy: -82.819743 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -23.682 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: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -286.014465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.014465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.099671 (E_RNA) where: Base-Base interactions energy: -200.658 where: short stacking energy: -72.459 Base-Backbone interact. energy: -0.944 local terms energy: -84.497575 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -284.888031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.888031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.968161 (E_RNA) where: Base-Base interactions energy: -199.301 where: short stacking energy: -70.506 Base-Backbone interact. energy: -0.471 local terms energy: -85.195386 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -354.553196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.553196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.553196 (E_RNA) where: Base-Base interactions energy: -249.179 where: short stacking energy: -99.558 Base-Backbone interact. energy: 1.306 local terms energy: -106.680375 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -337.230281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.230281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.326922 (E_RNA) where: Base-Base interactions energy: -245.430 where: short stacking energy: -96.097 Base-Backbone interact. energy: -1.907 local terms energy: -89.989401 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -23.061 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: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -318.109173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.109173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.216781 (E_RNA) where: Base-Base interactions energy: -215.735 where: short stacking energy: -90.112 Base-Backbone interact. energy: -0.252 local terms energy: -102.229502 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -20.901 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: 3 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -317.290393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.290393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.356175 (E_RNA) where: Base-Base interactions energy: -228.391 where: short stacking energy: -87.879 Base-Backbone interact. energy: 1.697 local terms energy: -90.662787 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -313.373704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.373704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.508458 (E_RNA) where: Base-Base interactions energy: -226.328 where: short stacking energy: -94.934 Base-Backbone interact. energy: -0.709 local terms energy: -86.470906 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -26.261 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -291.164226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.164226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.179519 (E_RNA) where: Base-Base interactions energy: -207.101 where: short stacking energy: -78.990 Base-Backbone interact. energy: -0.297 local terms energy: -83.780930 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -279.377552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.377552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.512695 (E_RNA) where: Base-Base interactions energy: -204.277 where: short stacking energy: -74.367 Base-Backbone interact. energy: 2.705 local terms energy: -77.940639 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -15.096 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -267.332822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.332822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.655358 (E_RNA) where: Base-Base interactions energy: -198.425 where: short stacking energy: -80.984 Base-Backbone interact. energy: 2.576 local terms energy: -77.806188 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -19.887 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: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -346.396685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.396685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.454346 (E_RNA) where: Base-Base interactions energy: -245.909 where: short stacking energy: -95.201 Base-Backbone interact. energy: -0.298 local terms energy: -100.248275 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -332.461587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.461587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.633167 (E_RNA) where: Base-Base interactions energy: -234.983 where: short stacking energy: -94.319 Base-Backbone interact. energy: 0.241 local terms energy: -97.890838 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -322.291685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.291685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.343509 (E_RNA) where: Base-Base interactions energy: -233.962 where: short stacking energy: -88.649 Base-Backbone interact. energy: -1.760 local terms energy: -86.621932 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -324.947261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.947261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.024462 (E_RNA) where: Base-Base interactions energy: -220.809 where: short stacking energy: -82.670 Base-Backbone interact. energy: 0.031 local terms energy: -104.246777 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -23.396 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: 3 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -293.703367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.703367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.782132 (E_RNA) where: Base-Base interactions energy: -222.008 where: short stacking energy: -80.606 Base-Backbone interact. energy: 0.128 local terms energy: -71.902164 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -6.209 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -18.718 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: 2 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -309.364848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.364848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.455482 (E_RNA) where: Base-Base interactions energy: -225.568 where: short stacking energy: -86.096 Base-Backbone interact. energy: 0.127 local terms energy: -84.014151 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -295.996748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.996748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.137632 (E_RNA) where: Base-Base interactions energy: -217.714 where: short stacking energy: -83.342 Base-Backbone interact. energy: -0.469 local terms energy: -77.955467 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -265.996345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.996345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.065581 (E_RNA) where: Base-Base interactions energy: -188.285 where: short stacking energy: -67.634 Base-Backbone interact. energy: -0.172 local terms energy: -77.608003 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -13.444 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -352.238932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.238932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.467408 (E_RNA) where: Base-Base interactions energy: -254.361 where: short stacking energy: -95.740 Base-Backbone interact. energy: -0.581 local terms energy: -97.525928 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -23.149 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -331.282015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.282015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.306831 (E_RNA) where: Base-Base interactions energy: -231.069 where: short stacking energy: -95.768 Base-Backbone interact. energy: -0.304 local terms energy: -99.934045 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -323.159856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.159856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.273861 (E_RNA) where: Base-Base interactions energy: -232.057 where: short stacking energy: -90.812 Base-Backbone interact. energy: 1.087 local terms energy: -92.303849 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -26.140 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: 7 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -309.100763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.100763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.254786 (E_RNA) where: Base-Base interactions energy: -224.752 where: short stacking energy: -93.501 Base-Backbone interact. energy: -1.959 local terms energy: -82.543423 where: bonds (distance) C4'-P energy: -7.321 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -23.570 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: 2 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -307.912616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.912616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.912616 (E_RNA) where: Base-Base interactions energy: -220.803 where: short stacking energy: -74.404 Base-Backbone interact. energy: -0.898 local terms energy: -86.211702 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -302.108331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.108331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.155944 (E_RNA) where: Base-Base interactions energy: -218.106 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.854 local terms energy: -83.195868 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -19.234 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: 8 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -269.202952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.202952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.227920 (E_RNA) where: Base-Base interactions energy: -196.014 where: short stacking energy: -66.273 Base-Backbone interact. energy: 0.059 local terms energy: -73.273536 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -279.619372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.619372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.741307 (E_RNA) where: Base-Base interactions energy: -194.838 where: short stacking energy: -72.797 Base-Backbone interact. energy: -0.046 local terms energy: -84.857413 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -356.545797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.545797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.621794 (E_RNA) where: Base-Base interactions energy: -248.613 where: short stacking energy: -100.380 Base-Backbone interact. energy: 1.318 local terms energy: -109.327173 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -26.861 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: 4 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -333.300152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.300152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.350595 (E_RNA) where: Base-Base interactions energy: -244.708 where: short stacking energy: -99.897 Base-Backbone interact. energy: -0.371 local terms energy: -88.271474 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -11.308 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -326.987979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.987979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.060215 (E_RNA) where: Base-Base interactions energy: -226.977 where: short stacking energy: -87.506 Base-Backbone interact. energy: -0.421 local terms energy: -99.661670 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -23.380 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: 7 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -321.549339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.549339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.918445 (E_RNA) where: Base-Base interactions energy: -227.751 where: short stacking energy: -96.016 Base-Backbone interact. energy: 0.529 local terms energy: -94.696650 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -26.217 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: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -314.038511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.038511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.127888 (E_RNA) where: Base-Base interactions energy: -222.676 where: short stacking energy: -86.275 Base-Backbone interact. energy: -0.338 local terms energy: -91.114615 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -310.898549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.898549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.085950 (E_RNA) where: Base-Base interactions energy: -232.317 where: short stacking energy: -85.718 Base-Backbone interact. energy: -0.774 local terms energy: -77.994492 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -303.472428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.472428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.593897 (E_RNA) where: Base-Base interactions energy: -226.057 where: short stacking energy: -85.120 Base-Backbone interact. energy: -0.869 local terms energy: -76.667708 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -292.067014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.067014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.242144 (E_RNA) where: Base-Base interactions energy: -224.501 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.442 local terms energy: -67.298863 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -19.932 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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -338.202503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.202503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.238156 (E_RNA) where: Base-Base interactions energy: -240.176 where: short stacking energy: -93.659 Base-Backbone interact. energy: -0.517 local terms energy: -97.544546 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -24.075 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: 1 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -347.405300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.405300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.405300 (E_RNA) where: Base-Base interactions energy: -250.321 where: short stacking energy: -103.095 Base-Backbone interact. energy: 0.119 local terms energy: -97.203024 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -331.855916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.855916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.252831 (E_RNA) where: Base-Base interactions energy: -239.703 where: short stacking energy: -99.741 Base-Backbone interact. energy: 1.271 local terms energy: -93.821001 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -25.213 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -321.810109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.810109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.284127 (E_RNA) where: Base-Base interactions energy: -226.916 where: short stacking energy: -90.436 Base-Backbone interact. energy: 0.460 local terms energy: -95.828180 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -309.747967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.747967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.794190 (E_RNA) where: Base-Base interactions energy: -217.242 where: short stacking energy: -83.340 Base-Backbone interact. energy: -0.476 local terms energy: -92.076690 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -299.648303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.648303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.763396 (E_RNA) where: Base-Base interactions energy: -217.876 where: short stacking energy: -78.834 Base-Backbone interact. energy: 0.090 local terms energy: -81.977351 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -296.028151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.028151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.100629 (E_RNA) where: Base-Base interactions energy: -201.163 where: short stacking energy: -76.568 Base-Backbone interact. energy: -1.130 local terms energy: -93.807185 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -288.582166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.582166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.636941 (E_RNA) where: Base-Base interactions energy: -212.818 where: short stacking energy: -81.058 Base-Backbone interact. energy: -0.142 local terms energy: -75.676575 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -347.654171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.654171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.675034 (E_RNA) where: Base-Base interactions energy: -247.540 where: short stacking energy: -103.608 Base-Backbone interact. energy: 0.258 local terms energy: -100.393602 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -347.879094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.879094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.951797 (E_RNA) where: Base-Base interactions energy: -255.239 where: short stacking energy: -95.344 Base-Backbone interact. energy: -0.361 local terms energy: -92.352020 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -23.920 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: 69 Temperature: 1.028571 Total energy: -316.823695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.823695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.917658 (E_RNA) where: Base-Base interactions energy: -226.139 where: short stacking energy: -86.174 Base-Backbone interact. energy: -0.900 local terms energy: -89.878280 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -324.326269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.326269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.474991 (E_RNA) where: Base-Base interactions energy: -228.160 where: short stacking energy: -95.877 Base-Backbone interact. energy: -2.028 local terms energy: -94.286630 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -26.008 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: 6 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -311.607813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.607813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.002163 (E_RNA) where: Base-Base interactions energy: -222.140 where: short stacking energy: -93.809 Base-Backbone interact. energy: -0.259 local terms energy: -89.603649 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -24.919 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: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -300.796377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.796377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.922555 (E_RNA) where: Base-Base interactions energy: -216.113 where: short stacking energy: -80.171 Base-Backbone interact. energy: -0.836 local terms energy: -83.973797 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -295.714034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.714034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.823108 (E_RNA) where: Base-Base interactions energy: -220.844 where: short stacking energy: -77.790 Base-Backbone interact. energy: 0.325 local terms energy: -75.303547 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -282.109595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.109595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.160036 (E_RNA) where: Base-Base interactions energy: -189.402 where: short stacking energy: -67.515 Base-Backbone interact. energy: 1.947 local terms energy: -94.704919 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -18.545 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -358.942183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.942183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.942183 (E_RNA) where: Base-Base interactions energy: -253.905 where: short stacking energy: -93.351 Base-Backbone interact. energy: 0.283 local terms energy: -105.320474 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 0.964286 Total energy: -335.688302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.688302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.688302 (E_RNA) where: Base-Base interactions energy: -237.104 where: short stacking energy: -82.505 Base-Backbone interact. energy: -0.179 local terms energy: -98.405852 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -319.204148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.204148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.253254 (E_RNA) where: Base-Base interactions energy: -228.920 where: short stacking energy: -90.612 Base-Backbone interact. energy: -0.934 local terms energy: -89.400029 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -21.978 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -326.403773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.403773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.510389 (E_RNA) where: Base-Base interactions energy: -230.602 where: short stacking energy: -89.687 Base-Backbone interact. energy: -0.501 local terms energy: -95.406511 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -303.605391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.605391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.769720 (E_RNA) where: Base-Base interactions energy: -219.910 where: short stacking energy: -83.782 Base-Backbone interact. energy: 2.219 local terms energy: -86.078743 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -18.016 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: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -311.497593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.497593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.602728 (E_RNA) where: Base-Base interactions energy: -222.975 where: short stacking energy: -87.971 Base-Backbone interact. energy: 0.005 local terms energy: -88.633080 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -21.024 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: 2 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -301.437927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.437927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.598706 (E_RNA) where: Base-Base interactions energy: -219.163 where: short stacking energy: -78.612 Base-Backbone interact. energy: -0.419 local terms energy: -82.017253 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -281.473095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.473095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.676830 (E_RNA) where: Base-Base interactions energy: -201.300 where: short stacking energy: -80.578 Base-Backbone interact. energy: -1.168 local terms energy: -79.208401 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -348.961883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.961883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.993242 (E_RNA) where: Base-Base interactions energy: -243.383 where: short stacking energy: -97.631 Base-Backbone interact. energy: 0.343 local terms energy: -105.952885 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -342.875178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.875178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.879937 (E_RNA) where: Base-Base interactions energy: -245.626 where: short stacking energy: -92.516 Base-Backbone interact. energy: -0.315 local terms energy: -96.939003 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -325.535682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.535682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.560059 (E_RNA) where: Base-Base interactions energy: -232.635 where: short stacking energy: -92.246 Base-Backbone interact. energy: -0.235 local terms energy: -92.689297 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -318.757628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.757628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.894481 (E_RNA) where: Base-Base interactions energy: -224.135 where: short stacking energy: -76.021 Base-Backbone interact. energy: -0.278 local terms energy: -94.481287 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -306.020489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.020489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.115018 (E_RNA) where: Base-Base interactions energy: -216.911 where: short stacking energy: -87.964 Base-Backbone interact. energy: -0.305 local terms energy: -88.899344 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -312.354857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.354857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.383708 (E_RNA) where: Base-Base interactions energy: -221.143 where: short stacking energy: -87.460 Base-Backbone interact. energy: -1.530 local terms energy: -89.710692 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -297.442653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.442653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.546792 (E_RNA) where: Base-Base interactions energy: -213.072 where: short stacking energy: -78.530 Base-Backbone interact. energy: -1.551 local terms energy: -82.923354 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -23.417 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: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -283.509362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.509362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.714747 (E_RNA) where: Base-Base interactions energy: -213.240 where: short stacking energy: -74.284 Base-Backbone interact. energy: -1.445 local terms energy: -69.029359 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -348.141924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.141924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.185245 (E_RNA) where: Base-Base interactions energy: -246.771 where: short stacking energy: -97.772 Base-Backbone interact. energy: 0.400 local terms energy: -101.814124 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -341.311648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.311648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.422325 (E_RNA) where: Base-Base interactions energy: -251.362 where: short stacking energy: -94.759 Base-Backbone interact. energy: 2.643 local terms energy: -92.702662 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -22.590 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: 5 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -328.884878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.884878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.987157 (E_RNA) where: Base-Base interactions energy: -227.724 where: short stacking energy: -91.099 Base-Backbone interact. energy: -0.514 local terms energy: -100.748349 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -27.419 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -317.030651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.030651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.183516 (E_RNA) where: Base-Base interactions energy: -229.047 where: short stacking energy: -93.855 Base-Backbone interact. energy: -0.846 local terms energy: -87.290502 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -309.318126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.318126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.404986 (E_RNA) where: Base-Base interactions energy: -217.470 where: short stacking energy: -91.332 Base-Backbone interact. energy: -0.714 local terms energy: -91.221218 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -298.618331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.618331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.819379 (E_RNA) where: Base-Base interactions energy: -217.683 where: short stacking energy: -86.145 Base-Backbone interact. energy: -0.230 local terms energy: -80.906243 where: bonds (distance) C4'-P energy: -5.892 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -21.860 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: 6 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -304.965641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.965641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.094617 (E_RNA) where: Base-Base interactions energy: -215.400 where: short stacking energy: -86.572 Base-Backbone interact. energy: -1.314 local terms energy: -88.379947 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -21.409 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: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -264.385364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.385364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.583070 (E_RNA) where: Base-Base interactions energy: -187.783 where: short stacking energy: -71.476 Base-Backbone interact. energy: -0.178 local terms energy: -76.622222 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -19.025 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: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -352.212688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.212688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.214689 (E_RNA) where: Base-Base interactions energy: -254.053 where: short stacking energy: -97.412 Base-Backbone interact. energy: 0.224 local terms energy: -98.385676 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -333.192256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.192256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.302113 (E_RNA) where: Base-Base interactions energy: -237.587 where: short stacking energy: -95.940 Base-Backbone interact. energy: -0.816 local terms energy: -94.898909 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -22.807 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: 4 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -338.518964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.518964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.544942 (E_RNA) where: Base-Base interactions energy: -239.838 where: short stacking energy: -92.295 Base-Backbone interact. energy: -0.497 local terms energy: -98.209383 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -313.953862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.953862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.268202 (E_RNA) where: Base-Base interactions energy: -224.691 where: short stacking energy: -87.117 Base-Backbone interact. energy: -0.383 local terms energy: -89.193779 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -303.554295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.554295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.683234 (E_RNA) where: Base-Base interactions energy: -218.311 where: short stacking energy: -79.178 Base-Backbone interact. energy: -0.527 local terms energy: -84.845126 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -20.858 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: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -297.773055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.773055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.940628 (E_RNA) where: Base-Base interactions energy: -211.735 where: short stacking energy: -87.025 Base-Backbone interact. energy: -0.276 local terms energy: -85.929293 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -288.357351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.357351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.400189 (E_RNA) where: Base-Base interactions energy: -206.489 where: short stacking energy: -69.516 Base-Backbone interact. energy: -1.126 local terms energy: -80.785649 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -18.902 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: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -281.779475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.779475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.161279 (E_RNA) where: Base-Base interactions energy: -198.393 where: short stacking energy: -69.713 Base-Backbone interact. energy: -0.400 local terms energy: -83.367774 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -350.052367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.052367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.093694 (E_RNA) where: Base-Base interactions energy: -251.329 where: short stacking energy: -100.226 Base-Backbone interact. energy: 0.100 local terms energy: -98.864446 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -24.371 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: 5 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -327.236256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.236256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.294913 (E_RNA) where: Base-Base interactions energy: -238.668 where: short stacking energy: -90.828 Base-Backbone interact. energy: 0.436 local terms energy: -89.062973 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -337.124406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.124406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.270548 (E_RNA) where: Base-Base interactions energy: -243.773 where: short stacking energy: -99.564 Base-Backbone interact. energy: 0.071 local terms energy: -93.569346 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -328.074565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.074565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.117104 (E_RNA) where: Base-Base interactions energy: -229.741 where: short stacking energy: -92.421 Base-Backbone interact. energy: -0.627 local terms energy: -97.749414 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -26.836 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: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -319.768656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.768656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.892253 (E_RNA) where: Base-Base interactions energy: -222.649 where: short stacking energy: -89.602 Base-Backbone interact. energy: -0.501 local terms energy: -96.742251 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -26.095 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: 74 Temperature: 1.221429 Total energy: -316.667705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.667705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.684819 (E_RNA) where: Base-Base interactions energy: -227.890 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.458 local terms energy: -88.336557 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -283.351060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.351060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.060918 (E_RNA) where: Base-Base interactions energy: -197.034 where: short stacking energy: -70.351 Base-Backbone interact. energy: -0.851 local terms energy: -86.175941 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -20.308 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: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -284.454806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.454806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.521979 (E_RNA) where: Base-Base interactions energy: -198.989 where: short stacking energy: -75.578 Base-Backbone interact. energy: -0.725 local terms energy: -84.808049 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -18.640 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: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -343.089790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.089790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.097950 (E_RNA) where: Base-Base interactions energy: -242.016 where: short stacking energy: -91.961 Base-Backbone interact. energy: 3.213 local terms energy: -104.295771 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -341.557622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.557622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.911210 (E_RNA) where: Base-Base interactions energy: -249.775 where: short stacking energy: -96.523 Base-Backbone interact. energy: -0.331 local terms energy: -91.805998 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -22.519 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: 5 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -321.119118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.119118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.184383 (E_RNA) where: Base-Base interactions energy: -223.978 where: short stacking energy: -85.108 Base-Backbone interact. energy: -1.198 local terms energy: -96.008129 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -329.576064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.576064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.642135 (E_RNA) where: Base-Base interactions energy: -234.222 where: short stacking energy: -93.467 Base-Backbone interact. energy: -0.489 local terms energy: -94.930980 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -321.537259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.537259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.635118 (E_RNA) where: Base-Base interactions energy: -231.934 where: short stacking energy: -92.233 Base-Backbone interact. energy: -0.941 local terms energy: -88.760647 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -26.141 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: 8 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -290.662873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.662873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.863141 (E_RNA) where: Base-Base interactions energy: -204.409 where: short stacking energy: -86.657 Base-Backbone interact. energy: -0.224 local terms energy: -86.229204 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -19.968 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: 7 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -292.152245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.152245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.393519 (E_RNA) where: Base-Base interactions energy: -206.757 where: short stacking energy: -79.468 Base-Backbone interact. energy: -0.621 local terms energy: -85.015275 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -18.175 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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -281.586716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.586716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.739888 (E_RNA) where: Base-Base interactions energy: -198.646 where: short stacking energy: -66.078 Base-Backbone interact. energy: -0.447 local terms energy: -82.647454 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -14.652 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: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -353.165396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.165396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.183990 (E_RNA) where: Base-Base interactions energy: -256.922 where: short stacking energy: -100.701 Base-Backbone interact. energy: -0.264 local terms energy: -95.998425 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -345.234684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.234684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.276141 (E_RNA) where: Base-Base interactions energy: -254.618 where: short stacking energy: -101.823 Base-Backbone interact. energy: -0.494 local terms energy: -90.164635 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -333.227794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.227794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.269844 (E_RNA) where: Base-Base interactions energy: -236.550 where: short stacking energy: -99.011 Base-Backbone interact. energy: -0.685 local terms energy: -96.034116 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -25.620 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: 76 Temperature: 1.092857 Total energy: -330.191876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.191876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.372266 (E_RNA) where: Base-Base interactions energy: -232.118 where: short stacking energy: -98.587 Base-Backbone interact. energy: -0.465 local terms energy: -97.789368 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -24.879 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: 6 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -304.901666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.901666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.035089 (E_RNA) where: Base-Base interactions energy: -225.155 where: short stacking energy: -80.274 Base-Backbone interact. energy: -0.646 local terms energy: -79.233903 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -290.673263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.673263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.857581 (E_RNA) where: Base-Base interactions energy: -206.659 where: short stacking energy: -80.700 Base-Backbone interact. energy: -0.269 local terms energy: -83.929939 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -21.387 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: 7 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -293.991451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.991451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.018071 (E_RNA) where: Base-Base interactions energy: -218.533 where: short stacking energy: -80.232 Base-Backbone interact. energy: 1.420 local terms energy: -76.904934 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -281.231591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.231591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.405881 (E_RNA) where: Base-Base interactions energy: -192.490 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.402 local terms energy: -88.514110 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -20.373 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: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -356.912058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.912058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.953735 (E_RNA) where: Base-Base interactions energy: -254.671 where: short stacking energy: -96.801 Base-Backbone interact. energy: 0.052 local terms energy: -102.334114 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -23.803 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: 3 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -337.368185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.368185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.534372 (E_RNA) where: Base-Base interactions energy: -239.946 where: short stacking energy: -96.234 Base-Backbone interact. energy: 0.094 local terms energy: -97.682948 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -22.766 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: 4 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -334.201128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.201128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.387092 (E_RNA) where: Base-Base interactions energy: -239.514 where: short stacking energy: -98.592 Base-Backbone interact. energy: -1.265 local terms energy: -93.607690 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -24.933 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: 6 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -319.384457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.384457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.406937 (E_RNA) where: Base-Base interactions energy: -228.301 where: short stacking energy: -94.428 Base-Backbone interact. energy: -0.452 local terms energy: -90.653132 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -324.621824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.621824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.725376 (E_RNA) where: Base-Base interactions energy: -227.479 where: short stacking energy: -96.570 Base-Backbone interact. energy: -1.278 local terms energy: -95.968188 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -23.810 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: 7 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -298.134439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.134439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.285592 (E_RNA) where: Base-Base interactions energy: -203.318 where: short stacking energy: -81.111 Base-Backbone interact. energy: -0.151 local terms energy: -94.816477 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -295.684814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.684814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.929767 (E_RNA) where: Base-Base interactions energy: -206.649 where: short stacking energy: -73.804 Base-Backbone interact. energy: -0.854 local terms energy: -88.427450 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -19.326 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: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -308.178263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.178263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.187869 (E_RNA) where: Base-Base interactions energy: -227.242 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.658 local terms energy: -80.287578 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -353.014466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.014466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.084299 (E_RNA) where: Base-Base interactions energy: -257.702 where: short stacking energy: -99.099 Base-Backbone interact. energy: 1.703 local terms energy: -97.085469 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -25.260 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: 78 Temperature: 0.964286 Total energy: -327.907881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.907881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.996203 (E_RNA) where: Base-Base interactions energy: -236.346 where: short stacking energy: -103.244 Base-Backbone interact. energy: -0.580 local terms energy: -91.069983 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -324.936610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.936610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.979390 (E_RNA) where: Base-Base interactions energy: -231.320 where: short stacking energy: -84.629 Base-Backbone interact. energy: -0.295 local terms energy: -93.364509 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -314.534441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.534441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.604060 (E_RNA) where: Base-Base interactions energy: -233.664 where: short stacking energy: -84.019 Base-Backbone interact. energy: -0.417 local terms energy: -80.523218 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -306.327739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.327739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.362859 (E_RNA) where: Base-Base interactions energy: -219.166 where: short stacking energy: -80.448 Base-Backbone interact. energy: -2.008 local terms energy: -85.188882 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -307.059543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.059543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.097330 (E_RNA) where: Base-Base interactions energy: -217.118 where: short stacking energy: -86.267 Base-Backbone interact. energy: -0.669 local terms energy: -89.310248 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -289.619484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.619484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.419320 (E_RNA) where: Base-Base interactions energy: -212.245 where: short stacking energy: -77.327 Base-Backbone interact. energy: 1.264 local terms energy: -79.438237 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -261.891197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.891197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.040950 (E_RNA) where: Base-Base interactions energy: -186.366 where: short stacking energy: -68.340 Base-Backbone interact. energy: -0.572 local terms energy: -75.103449 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -15.214 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -346.970610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.970610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.970610 (E_RNA) where: Base-Base interactions energy: -246.416 where: short stacking energy: -101.454 Base-Backbone interact. energy: 1.070 local terms energy: -101.624576 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 0.964286 Total energy: -331.821922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.821922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.948729 (E_RNA) where: Base-Base interactions energy: -241.576 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.647 local terms energy: -89.725137 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -23.511 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: 3 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -332.401748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.401748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.529807 (E_RNA) where: Base-Base interactions energy: -242.064 where: short stacking energy: -91.082 Base-Backbone interact. energy: -0.417 local terms energy: -90.049526 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -322.470570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.470570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.603671 (E_RNA) where: Base-Base interactions energy: -228.305 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.975 local terms energy: -93.323173 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -312.104618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.104618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.147316 (E_RNA) where: Base-Base interactions energy: -228.455 where: short stacking energy: -90.939 Base-Backbone interact. energy: 0.233 local terms energy: -83.924554 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -24.243 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: 8 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -302.455823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.455823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.481532 (E_RNA) where: Base-Base interactions energy: -223.609 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.288 local terms energy: -78.584689 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -16.289 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: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -285.771754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.771754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.015645 (E_RNA) where: Base-Base interactions energy: -200.018 where: short stacking energy: -77.893 Base-Backbone interact. energy: -0.131 local terms energy: -85.866196 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -277.284214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.284214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.351961 (E_RNA) where: Base-Base interactions energy: -201.634 where: short stacking energy: -78.482 Base-Backbone interact. energy: 0.780 local terms energy: -76.497498 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -350.866110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.866110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.875738 (E_RNA) where: Base-Base interactions energy: -251.130 where: short stacking energy: -101.276 Base-Backbone interact. energy: -0.159 local terms energy: -99.586991 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -343.124432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.124432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.411311 (E_RNA) where: Base-Base interactions energy: -240.851 where: short stacking energy: -93.407 Base-Backbone interact. energy: -1.101 local terms energy: -101.460024 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -337.864901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.864901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.889254 (E_RNA) where: Base-Base interactions energy: -244.303 where: short stacking energy: -98.047 Base-Backbone interact. energy: -0.467 local terms energy: -93.119474 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -322.729346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.729346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.744739 (E_RNA) where: Base-Base interactions energy: -232.663 where: short stacking energy: -88.922 Base-Backbone interact. energy: 0.156 local terms energy: -90.237311 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -299.628099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.628099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.857147 (E_RNA) where: Base-Base interactions energy: -220.445 where: short stacking energy: -82.629 Base-Backbone interact. energy: -0.210 local terms energy: -79.201525 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -20.297 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: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -297.479326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.479326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.595604 (E_RNA) where: Base-Base interactions energy: -219.213 where: short stacking energy: -78.300 Base-Backbone interact. energy: -0.404 local terms energy: -77.978760 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -17.291 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: 2 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -291.649842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.649842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.717297 (E_RNA) where: Base-Base interactions energy: -205.824 where: short stacking energy: -81.439 Base-Backbone interact. energy: -1.388 local terms energy: -84.504557 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -288.070141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.070141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414295 (E_RNA) where: Base-Base interactions energy: -207.544 where: short stacking energy: -80.189 Base-Backbone interact. energy: 3.386 local terms energy: -84.256434 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -16.897 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: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -355.390330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.390330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.390330 (E_RNA) where: Base-Base interactions energy: -255.971 where: short stacking energy: -95.080 Base-Backbone interact. energy: 0.651 local terms energy: -100.070400 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -338.739062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.739062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.739062 (E_RNA) where: Base-Base interactions energy: -243.049 where: short stacking energy: -94.023 Base-Backbone interact. energy: -0.410 local terms energy: -95.279870 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 1.028571 Total energy: -319.402592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.402592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.803570 (E_RNA) where: Base-Base interactions energy: -228.364 where: short stacking energy: -91.468 Base-Backbone interact. energy: -0.262 local terms energy: -91.177803 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -21.067 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: 6 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -318.146959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.146959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.258957 (E_RNA) where: Base-Base interactions energy: -231.550 where: short stacking energy: -92.976 Base-Backbone interact. energy: -0.290 local terms energy: -86.418691 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -20.954 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: 8 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -303.947326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.947326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.578829 (E_RNA) where: Base-Base interactions energy: -213.698 where: short stacking energy: -78.854 Base-Backbone interact. energy: -0.483 local terms energy: -90.397182 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -20.945 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -311.595746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.595746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.776190 (E_RNA) where: Base-Base interactions energy: -228.874 where: short stacking energy: -89.543 Base-Backbone interact. energy: -0.297 local terms energy: -82.605697 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -24.100 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -299.136632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.136632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.226003 (E_RNA) where: Base-Base interactions energy: -204.612 where: short stacking energy: -73.998 Base-Backbone interact. energy: -0.289 local terms energy: -94.325440 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -19.443 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: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -280.410856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.410856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.645802 (E_RNA) where: Base-Base interactions energy: -196.202 where: short stacking energy: -73.808 Base-Backbone interact. energy: -1.118 local terms energy: -83.326326 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -347.803045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.803045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.978153 (E_RNA) where: Base-Base interactions energy: -255.401 where: short stacking energy: -104.194 Base-Backbone interact. energy: -0.666 local terms energy: -91.910177 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -24.289 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: 1 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -353.041035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.041035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.221528 (E_RNA) where: Base-Base interactions energy: -254.898 where: short stacking energy: -108.143 Base-Backbone interact. energy: 1.004 local terms energy: -99.327686 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -338.592407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.592407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.592407 (E_RNA) where: Base-Base interactions energy: -235.117 where: short stacking energy: -95.869 Base-Backbone interact. energy: -0.508 local terms energy: -102.966786 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -315.450470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.450470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.508632 (E_RNA) where: Base-Base interactions energy: -226.729 where: short stacking energy: -92.762 Base-Backbone interact. energy: -0.326 local terms energy: -88.453606 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -313.462479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.462479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.675267 (E_RNA) where: Base-Base interactions energy: -217.849 where: short stacking energy: -84.474 Base-Backbone interact. energy: -0.471 local terms energy: -95.355046 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -21.407 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: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -305.447318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.447318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.580216 (E_RNA) where: Base-Base interactions energy: -223.767 where: short stacking energy: -74.546 Base-Backbone interact. energy: -0.399 local terms energy: -81.414736 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -17.661 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: 5 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -281.102717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.102717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.131281 (E_RNA) where: Base-Base interactions energy: -207.973 where: short stacking energy: -77.147 Base-Backbone interact. energy: -0.207 local terms energy: -72.951292 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -283.422712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.422712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.860882 (E_RNA) where: Base-Base interactions energy: -213.036 where: short stacking energy: -81.415 Base-Backbone interact. energy: -0.364 local terms energy: -70.460812 where: bonds (distance) C4'-P energy: -9.383 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -18.880 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: 83 Temperature: 0.900000 Total energy: -351.397891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.397891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.422744 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -98.368 Base-Backbone interact. energy: 0.366 local terms energy: -97.539988 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -23.601 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: 1 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -347.235048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.235048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.280036 (E_RNA) where: Base-Base interactions energy: -248.771 where: short stacking energy: -96.881 Base-Backbone interact. energy: -0.009 local terms energy: -98.500290 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -345.970296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.970296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.168750 (E_RNA) where: Base-Base interactions energy: -247.170 where: short stacking energy: -103.452 Base-Backbone interact. energy: -0.992 local terms energy: -98.006449 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -27.961 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: 7 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -322.272591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.272591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.586453 (E_RNA) where: Base-Base interactions energy: -228.046 where: short stacking energy: -87.253 Base-Backbone interact. energy: -0.761 local terms energy: -93.779476 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -312.636284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.636284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.670214 (E_RNA) where: Base-Base interactions energy: -222.219 where: short stacking energy: -85.059 Base-Backbone interact. energy: 0.193 local terms energy: -90.644604 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -280.617422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.617422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.981868 (E_RNA) where: Base-Base interactions energy: -205.239 where: short stacking energy: -83.551 Base-Backbone interact. energy: 1.671 local terms energy: -77.413312 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -10.089 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -17.707 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: 8 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -291.896188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.947431 (E_RNA) where: Base-Base interactions energy: -217.222 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.501 local terms energy: -74.224312 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -284.408657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.408657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.456284 (E_RNA) where: Base-Base interactions energy: -204.885 where: short stacking energy: -79.752 Base-Backbone interact. energy: -0.611 local terms energy: -78.960150 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -16.760 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: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -347.989108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.989108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.059516 (E_RNA) where: Base-Base interactions energy: -247.232 where: short stacking energy: -105.296 Base-Backbone interact. energy: -0.753 local terms energy: -100.074264 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -27.388 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: 1 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -340.398827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.398827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.504537 (E_RNA) where: Base-Base interactions energy: -246.978 where: short stacking energy: -98.748 Base-Backbone interact. energy: -0.044 local terms energy: -93.482589 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -337.373991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.373991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.409446 (E_RNA) where: Base-Base interactions energy: -243.332 where: short stacking energy: -93.071 Base-Backbone interact. energy: 0.508 local terms energy: -94.586136 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -320.974174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.974174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.018939 (E_RNA) where: Base-Base interactions energy: -233.725 where: short stacking energy: -85.290 Base-Backbone interact. energy: -0.261 local terms energy: -87.033828 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -289.102698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.102698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.236235 (E_RNA) where: Base-Base interactions energy: -206.622 where: short stacking energy: -81.221 Base-Backbone interact. energy: -0.351 local terms energy: -82.264004 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -19.420 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: 4 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -301.196821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.196821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.280227 (E_RNA) where: Base-Base interactions energy: -217.083 where: short stacking energy: -89.519 Base-Backbone interact. energy: -0.707 local terms energy: -83.491041 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -304.966102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.966102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.138360 (E_RNA) where: Base-Base interactions energy: -218.051 where: short stacking energy: -87.983 Base-Backbone interact. energy: -0.646 local terms energy: -86.442053 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -21.953 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: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -278.218945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.218945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.337011 (E_RNA) where: Base-Base interactions energy: -209.661 where: short stacking energy: -82.454 Base-Backbone interact. energy: -0.834 local terms energy: -67.841699 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -9.107 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -345.292228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.292228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.759128 (E_RNA) where: Base-Base interactions energy: -245.874 where: short stacking energy: -97.798 Base-Backbone interact. energy: -1.509 local terms energy: -98.375907 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -342.819581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.819581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.892044 (E_RNA) where: Base-Base interactions energy: -243.387 where: short stacking energy: -105.657 Base-Backbone interact. energy: -0.552 local terms energy: -98.952481 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -335.473652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.473652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.596435 (E_RNA) where: Base-Base interactions energy: -248.315 where: short stacking energy: -94.719 Base-Backbone interact. energy: -0.379 local terms energy: -86.902538 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -311.665539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.665539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.760817 (E_RNA) where: Base-Base interactions energy: -227.460 where: short stacking energy: -76.372 Base-Backbone interact. energy: 0.412 local terms energy: -84.712954 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -312.516068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.516068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.828488 (E_RNA) where: Base-Base interactions energy: -229.451 where: short stacking energy: -85.490 Base-Backbone interact. energy: -1.209 local terms energy: -82.167751 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -299.218172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.218172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.282359 (E_RNA) where: Base-Base interactions energy: -215.053 where: short stacking energy: -88.827 Base-Backbone interact. energy: -0.204 local terms energy: -84.025619 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -295.772644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.772644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.356269 (E_RNA) where: Base-Base interactions energy: -215.112 where: short stacking energy: -86.918 Base-Backbone interact. energy: 0.042 local terms energy: -81.285655 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -17.846 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: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -286.930323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.930323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.245207 (E_RNA) where: Base-Base interactions energy: -212.506 where: short stacking energy: -79.329 Base-Backbone interact. energy: 0.635 local terms energy: -75.374009 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -343.753164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.753164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.955405 (E_RNA) where: Base-Base interactions energy: -249.158 where: short stacking energy: -98.885 Base-Backbone interact. energy: -0.303 local terms energy: -94.494045 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -338.995856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.995856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.156783 (E_RNA) where: Base-Base interactions energy: -250.866 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.425 local terms energy: -87.865610 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -22.961 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: 5 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -327.156651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.156651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.231177 (E_RNA) where: Base-Base interactions energy: -229.421 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.756 local terms energy: -97.053880 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -347.982721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.982721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.208244 (E_RNA) where: Base-Base interactions energy: -251.394 where: short stacking energy: -99.513 Base-Backbone interact. energy: -0.157 local terms energy: -96.656666 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -24.795 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: 4 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -306.563250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.563250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.710909 (E_RNA) where: Base-Base interactions energy: -216.772 where: short stacking energy: -88.590 Base-Backbone interact. energy: -0.602 local terms energy: -89.336573 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -18.984 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: 7 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -295.720089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.720089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.959185 (E_RNA) where: Base-Base interactions energy: -212.339 where: short stacking energy: -87.398 Base-Backbone interact. energy: -0.457 local terms energy: -83.163755 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -20.416 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: 8 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -296.398682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.398682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.510080 (E_RNA) where: Base-Base interactions energy: -212.662 where: short stacking energy: -83.207 Base-Backbone interact. energy: -0.263 local terms energy: -83.585869 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -282.885635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.885635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.937453 (E_RNA) where: Base-Base interactions energy: -197.695 where: short stacking energy: -73.001 Base-Backbone interact. energy: -0.294 local terms energy: -84.948273 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -346.735582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.735582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.834876 (E_RNA) where: Base-Base interactions energy: -245.778 where: short stacking energy: -87.337 Base-Backbone interact. energy: -1.123 local terms energy: -99.933741 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -21.934 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: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -334.649962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.649962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.703282 (E_RNA) where: Base-Base interactions energy: -236.378 where: short stacking energy: -89.135 Base-Backbone interact. energy: -0.520 local terms energy: -97.805648 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -334.834466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.834466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.231577 (E_RNA) where: Base-Base interactions energy: -239.382 where: short stacking energy: -95.636 Base-Backbone interact. energy: -0.818 local terms energy: -95.031856 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -22.928 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -304.445663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.445663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.502045 (E_RNA) where: Base-Base interactions energy: -217.647 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.306 local terms energy: -86.548712 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -332.796483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.796483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.951535 (E_RNA) where: Base-Base interactions energy: -243.986 where: short stacking energy: -98.537 Base-Backbone interact. energy: -0.763 local terms energy: -88.202535 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -300.626061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.626061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.691021 (E_RNA) where: Base-Base interactions energy: -222.719 where: short stacking energy: -92.294 Base-Backbone interact. energy: -1.165 local terms energy: -76.806594 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -298.822111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.822111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.103326 (E_RNA) where: Base-Base interactions energy: -213.379 where: short stacking energy: -86.039 Base-Backbone interact. energy: -0.527 local terms energy: -85.197562 where: bonds (distance) C4'-P energy: -10.880 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -282.681720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.681720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.784694 (E_RNA) where: Base-Base interactions energy: -208.354 where: short stacking energy: -77.459 Base-Backbone interact. energy: -0.529 local terms energy: -73.901403 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -17.727 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -347.524853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.524853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.564411 (E_RNA) where: Base-Base interactions energy: -251.989 where: short stacking energy: -104.749 Base-Backbone interact. energy: -1.128 local terms energy: -94.447742 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -26.922 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: 6 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -343.729644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.729644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.774379 (E_RNA) where: Base-Base interactions energy: -245.323 where: short stacking energy: -92.705 Base-Backbone interact. energy: -0.690 local terms energy: -97.761484 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -325.925646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.925646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.928977 (E_RNA) where: Base-Base interactions energy: -231.416 where: short stacking energy: -93.580 Base-Backbone interact. energy: -0.561 local terms energy: -93.951622 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -27.178 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: 5 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -332.453341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.453341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.473881 (E_RNA) where: Base-Base interactions energy: -238.885 where: short stacking energy: -99.846 Base-Backbone interact. energy: -1.022 local terms energy: -92.566718 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -326.317904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.317904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.449813 (E_RNA) where: Base-Base interactions energy: -244.387 where: short stacking energy: -95.552 Base-Backbone interact. energy: 1.092 local terms energy: -83.154740 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -306.995891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.995891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.535592 (E_RNA) where: Base-Base interactions energy: -214.732 where: short stacking energy: -81.071 Base-Backbone interact. energy: -1.660 local terms energy: -91.143946 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -290.066127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.066127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.555227 (E_RNA) where: Base-Base interactions energy: -216.168 where: short stacking energy: -82.119 Base-Backbone interact. energy: -1.171 local terms energy: -73.216214 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -20.158 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -299.109102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.109102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.210679 (E_RNA) where: Base-Base interactions energy: -211.611 where: short stacking energy: -78.157 Base-Backbone interact. energy: -0.541 local terms energy: -87.058378 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -347.650417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.650417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.692680 (E_RNA) where: Base-Base interactions energy: -244.411 where: short stacking energy: -100.036 Base-Backbone interact. energy: -0.498 local terms energy: -102.782946 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -26.477 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: 6 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -342.816869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.816869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.854590 (E_RNA) where: Base-Base interactions energy: -243.484 where: short stacking energy: -89.593 Base-Backbone interact. energy: -0.463 local terms energy: -98.907980 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -319.439690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.439690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.638660 (E_RNA) where: Base-Base interactions energy: -222.894 where: short stacking energy: -88.999 Base-Backbone interact. energy: -0.345 local terms energy: -96.399134 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -24.383 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: 1 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -337.158900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.158900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.176478 (E_RNA) where: Base-Base interactions energy: -240.228 where: short stacking energy: -87.566 Base-Backbone interact. energy: 1.295 local terms energy: -98.242688 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -307.995026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.995026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.047250 (E_RNA) where: Base-Base interactions energy: -215.789 where: short stacking energy: -83.433 Base-Backbone interact. energy: -0.388 local terms energy: -91.869816 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -22.206 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: 89 Temperature: 1.221429 Total energy: -294.787275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.787275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.963320 (E_RNA) where: Base-Base interactions energy: -203.165 where: short stacking energy: -68.728 Base-Backbone interact. energy: -1.123 local terms energy: -90.675477 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -288.434336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.434336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.656209 (E_RNA) where: Base-Base interactions energy: -206.099 where: short stacking energy: -78.659 Base-Backbone interact. energy: -2.610 local terms energy: -79.947172 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -10.935 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -288.537055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.537055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.610362 (E_RNA) where: Base-Base interactions energy: -217.885 where: short stacking energy: -82.250 Base-Backbone interact. energy: -0.151 local terms energy: -70.574878 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -10.739 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -18.579 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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -348.111646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.111646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.111646 (E_RNA) where: Base-Base interactions energy: -243.467 where: short stacking energy: -104.432 Base-Backbone interact. energy: 0.773 local terms energy: -105.417797 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -323.991854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.991854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.188234 (E_RNA) where: Base-Base interactions energy: -225.391 where: short stacking energy: -90.763 Base-Backbone interact. energy: -0.538 local terms energy: -98.259453 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -340.547929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.547929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.605336 (E_RNA) where: Base-Base interactions energy: -242.338 where: short stacking energy: -99.170 Base-Backbone interact. energy: -0.403 local terms energy: -97.864685 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -25.031 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: 4 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -316.783558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.783558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.986642 (E_RNA) where: Base-Base interactions energy: -219.245 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.335 local terms energy: -97.407164 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -24.439 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: 5 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -321.338357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.338357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.441213 (E_RNA) where: Base-Base interactions energy: -238.121 where: short stacking energy: -93.781 Base-Backbone interact. energy: -0.426 local terms energy: -82.894341 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -311.939719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.939719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.939719 (E_RNA) where: Base-Base interactions energy: -218.711 where: short stacking energy: -88.039 Base-Backbone interact. energy: -0.420 local terms energy: -92.808874 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -285.708310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.708310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.775563 (E_RNA) where: Base-Base interactions energy: -202.039 where: short stacking energy: -80.896 Base-Backbone interact. energy: -0.866 local terms energy: -82.870837 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -279.922767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.922767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.343329 (E_RNA) where: Base-Base interactions energy: -203.912 where: short stacking energy: -72.038 Base-Backbone interact. energy: -0.112 local terms energy: -76.319325 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -348.320037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.320037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.625004 (E_RNA) where: Base-Base interactions energy: -249.984 where: short stacking energy: -102.505 Base-Backbone interact. energy: 0.096 local terms energy: -98.737153 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -345.867467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.867467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.914169 (E_RNA) where: Base-Base interactions energy: -252.540 where: short stacking energy: -99.535 Base-Backbone interact. energy: 0.057 local terms energy: -93.430999 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -340.220771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.220771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.292541 (E_RNA) where: Base-Base interactions energy: -243.941 where: short stacking energy: -92.183 Base-Backbone interact. energy: -0.319 local terms energy: -96.032368 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -20.972 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: 4 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -302.213750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.213750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.626566 (E_RNA) where: Base-Base interactions energy: -214.165 where: short stacking energy: -77.636 Base-Backbone interact. energy: 0.904 local terms energy: -89.366240 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -20.568 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: 91 Temperature: 1.157143 Total energy: -311.489842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.489842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.562510 (E_RNA) where: Base-Base interactions energy: -233.474 where: short stacking energy: -91.177 Base-Backbone interact. energy: -0.584 local terms energy: -77.504210 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -19.962 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: 91 Temperature: 1.221429 Total energy: -294.495895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.495895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.712274 (E_RNA) where: Base-Base interactions energy: -211.741 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.717 local terms energy: -82.253804 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -15.668 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: 2 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -285.868144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.868144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.914579 (E_RNA) where: Base-Base interactions energy: -197.751 where: short stacking energy: -73.705 Base-Backbone interact. energy: -0.254 local terms energy: -87.908788 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -247.405156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.405156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.838145 (E_RNA) where: Base-Base interactions energy: -168.529 where: short stacking energy: -68.524 Base-Backbone interact. energy: 1.218 local terms energy: -80.527296 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -354.257433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.257433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.304462 (E_RNA) where: Base-Base interactions energy: -254.164 where: short stacking energy: -96.496 Base-Backbone interact. energy: 0.573 local terms energy: -100.713514 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -338.878318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.878318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.183520 (E_RNA) where: Base-Base interactions energy: -241.473 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.549 local terms energy: -97.160933 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -23.264 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: 6 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -327.381866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.381866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.573653 (E_RNA) where: Base-Base interactions energy: -232.665 where: short stacking energy: -93.023 Base-Backbone interact. energy: -0.496 local terms energy: -94.412688 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -320.998043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.998043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.047398 (E_RNA) where: Base-Base interactions energy: -226.777 where: short stacking energy: -90.015 Base-Backbone interact. energy: -0.994 local terms energy: -93.276184 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -313.547491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.547491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.556163 (E_RNA) where: Base-Base interactions energy: -229.057 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.234 local terms energy: -84.265192 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -20.130 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: 5 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -308.584835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.584835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.690446 (E_RNA) where: Base-Base interactions energy: -215.824 where: short stacking energy: -90.787 Base-Backbone interact. energy: -1.174 local terms energy: -91.692908 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -288.999079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.999079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.387165 (E_RNA) where: Base-Base interactions energy: -202.543 where: short stacking energy: -73.750 Base-Backbone interact. energy: 0.431 local terms energy: -87.275379 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -286.429042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.429042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.518521 (E_RNA) where: Base-Base interactions energy: -207.838 where: short stacking energy: -76.401 Base-Backbone interact. energy: -1.387 local terms energy: -77.293443 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -21.565 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: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -358.879218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.879218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.047727 (E_RNA) where: Base-Base interactions energy: -255.058 where: short stacking energy: -99.277 Base-Backbone interact. energy: -0.829 local terms energy: -103.160464 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -336.608088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.608088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.671705 (E_RNA) where: Base-Base interactions energy: -234.484 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.442 local terms energy: -101.744895 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -25.134 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: 6 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -338.886259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.886259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.018297 (E_RNA) where: Base-Base interactions energy: -244.550 where: short stacking energy: -99.777 Base-Backbone interact. energy: -0.145 local terms energy: -94.323968 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -22.820 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: 7 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -315.678180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.678180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.718426 (E_RNA) where: Base-Base interactions energy: -214.944 where: short stacking energy: -84.970 Base-Backbone interact. energy: -1.093 local terms energy: -99.681673 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -316.298362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.298362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.306220 (E_RNA) where: Base-Base interactions energy: -228.581 where: short stacking energy: -84.046 Base-Backbone interact. energy: -1.170 local terms energy: -86.555593 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -318.818204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.818204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.283966 (E_RNA) where: Base-Base interactions energy: -238.992 where: short stacking energy: -93.306 Base-Backbone interact. energy: -0.634 local terms energy: -79.657027 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -23.409 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: 2 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -288.550267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.550267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.641637 (E_RNA) where: Base-Base interactions energy: -210.297 where: short stacking energy: -76.585 Base-Backbone interact. energy: -0.390 local terms energy: -77.954864 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -277.701557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.701557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.794141 (E_RNA) where: Base-Base interactions energy: -198.075 where: short stacking energy: -69.257 Base-Backbone interact. energy: 0.630 local terms energy: -80.348567 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -15.060 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: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -369.205179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.205179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.320082 (E_RNA) where: Base-Base interactions energy: -265.642 where: short stacking energy: -105.992 Base-Backbone interact. energy: 0.559 local terms energy: -104.237014 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -25.682 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: 3 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -339.955879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.955879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.124313 (E_RNA) where: Base-Base interactions energy: -249.389 where: short stacking energy: -92.176 Base-Backbone interact. energy: -0.161 local terms energy: -90.574165 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -340.501081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.501081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.506260 (E_RNA) where: Base-Base interactions energy: -250.924 where: short stacking energy: -96.069 Base-Backbone interact. energy: -0.644 local terms energy: -88.937805 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -314.707978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.707978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.753185 (E_RNA) where: Base-Base interactions energy: -222.897 where: short stacking energy: -77.920 Base-Backbone interact. energy: -0.770 local terms energy: -91.085753 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -319.231957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.231957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.400636 (E_RNA) where: Base-Base interactions energy: -232.493 where: short stacking energy: -84.142 Base-Backbone interact. energy: -1.056 local terms energy: -85.851342 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -306.950398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.950398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.187076 (E_RNA) where: Base-Base interactions energy: -223.921 where: short stacking energy: -82.778 Base-Backbone interact. energy: -0.509 local terms energy: -82.757296 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -21.881 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -295.160440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.160440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.160440 (E_RNA) where: Base-Base interactions energy: -219.875 where: short stacking energy: -84.807 Base-Backbone interact. energy: 1.335 local terms energy: -76.620439 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -288.434261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.434261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.565432 (E_RNA) where: Base-Base interactions energy: -208.000 where: short stacking energy: -71.072 Base-Backbone interact. energy: -0.633 local terms energy: -79.932188 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -350.097556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.097556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.181940 (E_RNA) where: Base-Base interactions energy: -252.913 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.031 local terms energy: -97.238606 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -333.904828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.904828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.046852 (E_RNA) where: Base-Base interactions energy: -245.114 where: short stacking energy: -96.177 Base-Backbone interact. energy: 1.858 local terms energy: -90.790546 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -335.011291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.011291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.125381 (E_RNA) where: Base-Base interactions energy: -243.070 where: short stacking energy: -96.047 Base-Backbone interact. energy: -0.392 local terms energy: -91.663052 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -21.391 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: 95 Temperature: 1.092857 Total energy: -330.004192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.004192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.044311 (E_RNA) where: Base-Base interactions energy: -236.934 where: short stacking energy: -91.117 Base-Backbone interact. energy: -0.152 local terms energy: -92.957946 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -293.670987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.670987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.333639 (E_RNA) where: Base-Base interactions energy: -210.633 where: short stacking energy: -73.559 Base-Backbone interact. energy: -1.159 local terms energy: -82.541514 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -299.381231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.381231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.849227 (E_RNA) where: Base-Base interactions energy: -224.950 where: short stacking energy: -81.903 Base-Backbone interact. energy: 1.583 local terms energy: -76.482364 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -20.023 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: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -287.688091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.688091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.975041 (E_RNA) where: Base-Base interactions energy: -209.152 where: short stacking energy: -81.535 Base-Backbone interact. energy: -0.448 local terms energy: -78.374428 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -18.206 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -289.460736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.460736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.895880 (E_RNA) where: Base-Base interactions energy: -205.491 where: short stacking energy: -90.773 Base-Backbone interact. energy: -0.511 local terms energy: -83.893757 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -21.213 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: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -351.314780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.314780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.518407 (E_RNA) where: Base-Base interactions energy: -259.578 where: short stacking energy: -103.839 Base-Backbone interact. energy: 1.412 local terms energy: -93.351710 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -344.378206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.378206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.526486 (E_RNA) where: Base-Base interactions energy: -244.620 where: short stacking energy: -95.333 Base-Backbone interact. energy: -0.225 local terms energy: -99.681774 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -25.057 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: 96 Temperature: 1.028571 Total energy: -330.487035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.487035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.656060 (E_RNA) where: Base-Base interactions energy: -235.447 where: short stacking energy: -93.029 Base-Backbone interact. energy: -0.835 local terms energy: -94.373335 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -23.729 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: 5 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -319.270586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.270586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.324527 (E_RNA) where: Base-Base interactions energy: -230.471 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.526 local terms energy: -88.327658 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -20.921 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: 4 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -318.242098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.242098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.578234 (E_RNA) where: Base-Base interactions energy: -214.782 where: short stacking energy: -85.670 Base-Backbone interact. energy: -0.777 local terms energy: -103.018803 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -24.103 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -287.748921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.748921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.298157 (E_RNA) where: Base-Base interactions energy: -201.228 where: short stacking energy: -79.192 Base-Backbone interact. energy: 1.745 local terms energy: -88.815061 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -305.856341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.856341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.867589 (E_RNA) where: Base-Base interactions energy: -217.629 where: short stacking energy: -87.685 Base-Backbone interact. energy: -0.673 local terms energy: -87.565722 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -282.229744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.229744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.493633 (E_RNA) where: Base-Base interactions energy: -206.269 where: short stacking energy: -76.294 Base-Backbone interact. energy: -0.977 local terms energy: -75.248148 where: bonds (distance) C4'-P energy: -9.447 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -20.547 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: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -360.608600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.608600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.608600 (E_RNA) where: Base-Base interactions energy: -259.167 where: short stacking energy: -103.707 Base-Backbone interact. energy: 3.371 local terms energy: -104.812299 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -340.102723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.102723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.119808 (E_RNA) where: Base-Base interactions energy: -247.916 where: short stacking energy: -104.966 Base-Backbone interact. energy: -0.330 local terms energy: -91.874011 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -326.379488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.379488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.441793 (E_RNA) where: Base-Base interactions energy: -235.433 where: short stacking energy: -97.557 Base-Backbone interact. energy: -2.070 local terms energy: -88.939374 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -321.147304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.147304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.489386 (E_RNA) where: Base-Base interactions energy: -238.616 where: short stacking energy: -89.734 Base-Backbone interact. energy: -0.609 local terms energy: -82.264472 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -10.531 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -321.230091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.230091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.342233 (E_RNA) where: Base-Base interactions energy: -232.018 where: short stacking energy: -89.728 Base-Backbone interact. energy: -0.368 local terms energy: -88.956104 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -19.161 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: 97 Temperature: 1.221429 Total energy: -297.244890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.244890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.279945 (E_RNA) where: Base-Base interactions energy: -222.528 where: short stacking energy: -80.301 Base-Backbone interact. energy: -0.632 local terms energy: -74.120176 where: bonds (distance) C4'-P energy: -4.910 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -292.977641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.977641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.031463 (E_RNA) where: Base-Base interactions energy: -217.689 where: short stacking energy: -76.610 Base-Backbone interact. energy: -0.373 local terms energy: -74.969374 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -20.085 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: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -270.962255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.962255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.997068 (E_RNA) where: Base-Base interactions energy: -193.753 where: short stacking energy: -77.245 Base-Backbone interact. energy: -0.261 local terms energy: -76.983424 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -351.890673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.890673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.892671 (E_RNA) where: Base-Base interactions energy: -259.103 where: short stacking energy: -99.394 Base-Backbone interact. energy: 0.027 local terms energy: -92.816358 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -341.366854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.366854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.536412 (E_RNA) where: Base-Base interactions energy: -239.575 where: short stacking energy: -98.667 Base-Backbone interact. energy: -0.427 local terms energy: -101.534362 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -332.677123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.677123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.677986 (E_RNA) where: Base-Base interactions energy: -240.814 where: short stacking energy: -100.755 Base-Backbone interact. energy: -0.633 local terms energy: -91.230573 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -22.615 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: 5 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -325.762241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.762241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.817115 (E_RNA) where: Base-Base interactions energy: -228.275 where: short stacking energy: -86.701 Base-Backbone interact. energy: -1.012 local terms energy: -96.530518 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -307.598660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.598660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.939169 (E_RNA) where: Base-Base interactions energy: -228.934 where: short stacking energy: -83.808 Base-Backbone interact. energy: -0.458 local terms energy: -78.546807 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -22.137 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: 98 Temperature: 1.221429 Total energy: -309.607360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.607360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.737601 (E_RNA) where: Base-Base interactions energy: -221.596 where: short stacking energy: -84.684 Base-Backbone interact. energy: -0.906 local terms energy: -87.235752 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -302.388488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.388488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.639184 (E_RNA) where: Base-Base interactions energy: -220.819 where: short stacking energy: -83.900 Base-Backbone interact. energy: -0.483 local terms energy: -81.337628 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -10.949 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -23.163 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: 98 Temperature: 1.350000 Total energy: -284.760485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.760485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.931822 (E_RNA) where: Base-Base interactions energy: -206.075 where: short stacking energy: -78.168 Base-Backbone interact. energy: 0.112 local terms energy: -78.968568 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -15.860 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: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -362.288238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.288238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.415309 (E_RNA) where: Base-Base interactions energy: -260.417 where: short stacking energy: -105.846 Base-Backbone interact. energy: 0.247 local terms energy: -102.244957 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -27.957 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: 99 Temperature: 0.964286 Total energy: -334.100802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.100802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.186549 (E_RNA) where: Base-Base interactions energy: -238.623 where: short stacking energy: -91.573 Base-Backbone interact. energy: -0.066 local terms energy: -95.497689 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -24.124 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: 6 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -327.833139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.833139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.016051 (E_RNA) where: Base-Base interactions energy: -232.415 where: short stacking energy: -91.337 Base-Backbone interact. energy: -0.516 local terms energy: -95.085850 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -23.620 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: 2 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -327.880161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.880161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.892088 (E_RNA) where: Base-Base interactions energy: -235.147 where: short stacking energy: -85.980 Base-Backbone interact. energy: 1.026 local terms energy: -93.770939 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -320.100002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.100002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.436187 (E_RNA) where: Base-Base interactions energy: -222.777 where: short stacking energy: -87.373 Base-Backbone interact. energy: -0.231 local terms energy: -97.428290 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -23.044 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: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -308.242461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.242461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.413985 (E_RNA) where: Base-Base interactions energy: -215.630 where: short stacking energy: -79.058 Base-Backbone interact. energy: -1.362 local terms energy: -91.422177 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -20.193 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: 4 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -285.125024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.125024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.206878 (E_RNA) where: Base-Base interactions energy: -206.891 where: short stacking energy: -91.434 Base-Backbone interact. energy: -0.216 local terms energy: -78.099036 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -19.158 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: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -275.203214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.203214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.357699 (E_RNA) where: Base-Base interactions energy: -201.074 where: short stacking energy: -73.467 Base-Backbone interact. energy: -0.156 local terms energy: -74.127878 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -15.713 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -352.646037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.646037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.711272 (E_RNA) where: Base-Base interactions energy: -250.331 where: short stacking energy: -99.814 Base-Backbone interact. energy: 1.508 local terms energy: -103.888736 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -348.577798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.577798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.584153 (E_RNA) where: Base-Base interactions energy: -240.381 where: short stacking energy: -97.910 Base-Backbone interact. energy: -1.006 local terms energy: -107.197162 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -322.508587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.508587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.554213 (E_RNA) where: Base-Base interactions energy: -233.375 where: short stacking energy: -91.743 Base-Backbone interact. energy: 0.745 local terms energy: -89.923720 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -22.124 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: 2 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -318.807555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.807555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.189313 (E_RNA) where: Base-Base interactions energy: -234.167 where: short stacking energy: -90.689 Base-Backbone interact. energy: 2.116 local terms energy: -87.138673 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -24.010 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -314.633088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.633088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.696159 (E_RNA) where: Base-Base interactions energy: -231.235 where: short stacking energy: -94.706 Base-Backbone interact. energy: -0.143 local terms energy: -83.318002 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -26.876 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: 100 Temperature: 1.221429 Total energy: -304.349953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.349953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.581884 (E_RNA) where: Base-Base interactions energy: -215.236 where: short stacking energy: -88.627 Base-Backbone interact. energy: -0.536 local terms energy: -88.810084 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -296.304426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.304426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.599007 (E_RNA) where: Base-Base interactions energy: -211.983 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.703 local terms energy: -83.913282 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -20.513 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -297.444399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.444399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.802195 (E_RNA) where: Base-Base interactions energy: -222.725 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.459 local terms energy: -74.618053 where: bonds (distance) C4'-P energy: -9.856 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -22.244 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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -343.510907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.510907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.553729 (E_RNA) where: Base-Base interactions energy: -241.140 where: short stacking energy: -92.355 Base-Backbone interact. energy: 0.976 local terms energy: -103.390496 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -340.736184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.736184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.926639 (E_RNA) where: Base-Base interactions energy: -238.845 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.901 local terms energy: -101.180996 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -25.402 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: 6 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -316.725081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.725081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.760518 (E_RNA) where: Base-Base interactions energy: -225.606 where: short stacking energy: -89.562 Base-Backbone interact. energy: 0.392 local terms energy: -91.546710 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -332.397746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.397746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.481198 (E_RNA) where: Base-Base interactions energy: -241.717 where: short stacking energy: -96.404 Base-Backbone interact. energy: -0.857 local terms energy: -89.907458 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -306.884876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.884876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.971701 (E_RNA) where: Base-Base interactions energy: -220.335 where: short stacking energy: -84.875 Base-Backbone interact. energy: -1.655 local terms energy: -84.981375 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -305.410848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.410848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.531322 (E_RNA) where: Base-Base interactions energy: -212.129 where: short stacking energy: -83.727 Base-Backbone interact. energy: -0.536 local terms energy: -92.866041 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -22.148 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: 8 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -305.844592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.844592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.052343 (E_RNA) where: Base-Base interactions energy: -224.048 where: short stacking energy: -85.569 Base-Backbone interact. energy: 0.198 local terms energy: -82.202299 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -301.917328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.917328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.117750 (E_RNA) where: Base-Base interactions energy: -224.020 where: short stacking energy: -87.038 Base-Backbone interact. energy: 0.510 local terms energy: -78.608166 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -348.542276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.542276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.542276 (E_RNA) where: Base-Base interactions energy: -250.356 where: short stacking energy: -98.746 Base-Backbone interact. energy: -0.171 local terms energy: -98.015215 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -328.882172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.882172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.922539 (E_RNA) where: Base-Base interactions energy: -243.707 where: short stacking energy: -103.559 Base-Backbone interact. energy: -0.561 local terms energy: -84.654582 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -323.569160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.569160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.605584 (E_RNA) where: Base-Base interactions energy: -231.572 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.363 local terms energy: -91.669948 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -22.442 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: 2 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -323.228492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.228492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.380694 (E_RNA) where: Base-Base interactions energy: -238.685 where: short stacking energy: -95.605 Base-Backbone interact. energy: -0.320 local terms energy: -84.375263 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -20.083 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: 102 Temperature: 1.157143 Total energy: -307.841248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.841248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.987762 (E_RNA) where: Base-Base interactions energy: -214.841 where: short stacking energy: -84.587 Base-Backbone interact. energy: -1.040 local terms energy: -92.107545 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -292.042294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.042294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.355873 (E_RNA) where: Base-Base interactions energy: -207.684 where: short stacking energy: -83.182 Base-Backbone interact. energy: -0.419 local terms energy: -84.253166 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -22.487 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: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -291.535367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.535367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.700804 (E_RNA) where: Base-Base interactions energy: -211.322 where: short stacking energy: -84.652 Base-Backbone interact. energy: -0.356 local terms energy: -80.022251 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -291.693183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.693183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.959587 (E_RNA) where: Base-Base interactions energy: -210.837 where: short stacking energy: -75.475 Base-Backbone interact. energy: -0.678 local terms energy: -80.444483 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -17.122 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: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -353.741212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.741212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.872967 (E_RNA) where: Base-Base interactions energy: -253.866 where: short stacking energy: -103.874 Base-Backbone interact. energy: 1.917 local terms energy: -101.923750 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -338.977038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.977038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.984393 (E_RNA) where: Base-Base interactions energy: -245.931 where: short stacking energy: -88.651 Base-Backbone interact. energy: -0.795 local terms energy: -92.258993 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -19.574 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: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -319.242751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.242751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.400609 (E_RNA) where: Base-Base interactions energy: -227.394 where: short stacking energy: -88.843 Base-Backbone interact. energy: 0.029 local terms energy: -92.035948 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -337.238817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.238817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.328682 (E_RNA) where: Base-Base interactions energy: -245.834 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.578 local terms energy: -90.917005 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -22.127 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: 7 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -310.677245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.677245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.943363 (E_RNA) where: Base-Base interactions energy: -220.224 where: short stacking energy: -80.306 Base-Backbone interact. energy: -0.460 local terms energy: -90.259547 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -18.797 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: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -297.841695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.841695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.190677 (E_RNA) where: Base-Base interactions energy: -221.137 where: short stacking energy: -84.882 Base-Backbone interact. energy: 1.166 local terms energy: -78.220011 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -22.170 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: 5 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -294.746327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.746327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.031595 (E_RNA) where: Base-Base interactions energy: -208.342 where: short stacking energy: -70.575 Base-Backbone interact. energy: -0.152 local terms energy: -86.537800 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -19.166 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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -283.345913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.345913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.728455 (E_RNA) where: Base-Base interactions energy: -201.156 where: short stacking energy: -75.495 Base-Backbone interact. energy: -0.825 local terms energy: -81.747605 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -19.308 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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -348.324288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.324288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.372791 (E_RNA) where: Base-Base interactions energy: -245.937 where: short stacking energy: -99.889 Base-Backbone interact. energy: -0.973 local terms energy: -101.463103 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -25.857 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: 1 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -351.453752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.453752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.477505 (E_RNA) where: Base-Base interactions energy: -245.046 where: short stacking energy: -101.210 Base-Backbone interact. energy: 1.266 local terms energy: -107.696867 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -331.372601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.372601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.422162 (E_RNA) where: Base-Base interactions energy: -237.901 where: short stacking energy: -86.051 Base-Backbone interact. energy: 0.211 local terms energy: -93.731347 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -21.801 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: 6 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -318.586049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.586049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.739957 (E_RNA) where: Base-Base interactions energy: -230.109 where: short stacking energy: -92.147 Base-Backbone interact. energy: -0.515 local terms energy: -88.115997 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -22.435 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: 4 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -321.481242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.481242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.584470 (E_RNA) where: Base-Base interactions energy: -228.564 where: short stacking energy: -91.436 Base-Backbone interact. energy: -1.744 local terms energy: -91.276830 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -305.507799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.507799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.915407 (E_RNA) where: Base-Base interactions energy: -222.211 where: short stacking energy: -84.724 Base-Backbone interact. energy: -0.505 local terms energy: -83.199238 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -21.262 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: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -308.384233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.384233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.646385 (E_RNA) where: Base-Base interactions energy: -221.129 where: short stacking energy: -91.004 Base-Backbone interact. energy: -1.550 local terms energy: -85.966805 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -262.878128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.878128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.938006 (E_RNA) where: Base-Base interactions energy: -183.909 where: short stacking energy: -69.007 Base-Backbone interact. energy: -0.387 local terms energy: -78.642177 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -353.300702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.300702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.349282 (E_RNA) where: Base-Base interactions energy: -254.650 where: short stacking energy: -96.022 Base-Backbone interact. energy: -0.908 local terms energy: -97.791240 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -21.594 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: 1 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -354.466484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.466484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.485408 (E_RNA) where: Base-Base interactions energy: -251.461 where: short stacking energy: -100.668 Base-Backbone interact. energy: 3.262 local terms energy: -106.287187 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -326.954210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.954210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.127045 (E_RNA) where: Base-Base interactions energy: -230.080 where: short stacking energy: -96.689 Base-Backbone interact. energy: -0.538 local terms energy: -96.509161 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -327.653511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.653511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.814199 (E_RNA) where: Base-Base interactions energy: -234.740 where: short stacking energy: -101.353 Base-Backbone interact. energy: 0.000 local terms energy: -93.074424 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -25.030 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: 6 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -320.281824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.281824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.283269 (E_RNA) where: Base-Base interactions energy: -232.505 where: short stacking energy: -94.369 Base-Backbone interact. energy: -0.034 local terms energy: -87.744185 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -10.534 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -317.096537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.096537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.250527 (E_RNA) where: Base-Base interactions energy: -230.612 where: short stacking energy: -95.225 Base-Backbone interact. energy: 0.084 local terms energy: -86.722423 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -3.512 tors. eta vs tors. theta energy: -22.948 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: 105 Temperature: 1.285714 Total energy: -301.406539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.406539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.428010 (E_RNA) where: Base-Base interactions energy: -215.760 where: short stacking energy: -81.560 Base-Backbone interact. energy: -0.699 local terms energy: -84.969063 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -282.718807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.718807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.934846 (E_RNA) where: Base-Base interactions energy: -204.454 where: short stacking energy: -80.117 Base-Backbone interact. energy: -0.125 local terms energy: -78.355757 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -360.010227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.010227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.075953 (E_RNA) where: Base-Base interactions energy: -261.368 where: short stacking energy: -102.684 Base-Backbone interact. energy: -0.239 local terms energy: -98.469542 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -333.246757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.246757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.394429 (E_RNA) where: Base-Base interactions energy: -237.588 where: short stacking energy: -100.537 Base-Backbone interact. energy: -0.705 local terms energy: -95.101164 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -24.263 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: 2 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -328.150833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.150833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.218140 (E_RNA) where: Base-Base interactions energy: -226.201 where: short stacking energy: -96.107 Base-Backbone interact. energy: -1.370 local terms energy: -100.647283 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -21.330 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: 4 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -317.801186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.801186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.892962 (E_RNA) where: Base-Base interactions energy: -227.776 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.221 local terms energy: -89.895272 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -303.064229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.064229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.283235 (E_RNA) where: Base-Base interactions energy: -222.894 where: short stacking energy: -88.896 Base-Backbone interact. energy: -0.727 local terms energy: -79.661518 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -19.093 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: 6 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -301.636262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.636262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.982446 (E_RNA) where: Base-Base interactions energy: -214.621 where: short stacking energy: -80.667 Base-Backbone interact. energy: -0.229 local terms energy: -87.132603 where: bonds (distance) C4'-P energy: -6.420 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -21.347 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: 8 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -289.542412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.542412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.612425 (E_RNA) where: Base-Base interactions energy: -215.624 where: short stacking energy: -81.813 Base-Backbone interact. energy: -0.560 local terms energy: -73.428460 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -289.109318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.109318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.228675 (E_RNA) where: Base-Base interactions energy: -208.244 where: short stacking energy: -80.290 Base-Backbone interact. energy: -0.343 local terms energy: -80.642152 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -355.203283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.203283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.291172 (E_RNA) where: Base-Base interactions energy: -251.194 where: short stacking energy: -107.606 Base-Backbone interact. energy: -0.216 local terms energy: -103.880916 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -25.721 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: 2 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -345.916221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.916221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.926149 (E_RNA) where: Base-Base interactions energy: -243.567 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.282 local terms energy: -102.077043 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -314.789489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.789489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.841353 (E_RNA) where: Base-Base interactions energy: -223.028 where: short stacking energy: -77.717 Base-Backbone interact. energy: 0.290 local terms energy: -92.103831 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -318.511520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.511520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.585828 (E_RNA) where: Base-Base interactions energy: -222.896 where: short stacking energy: -91.438 Base-Backbone interact. energy: -1.108 local terms energy: -94.581555 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -303.893783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.893783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.023651 (E_RNA) where: Base-Base interactions energy: -212.621 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.070 local terms energy: -91.332306 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -18.606 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: 107 Temperature: 1.221429 Total energy: -304.617461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.617461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.673884 (E_RNA) where: Base-Base interactions energy: -223.282 where: short stacking energy: -82.432 Base-Backbone interact. energy: 0.075 local terms energy: -81.467549 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -292.673174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.673174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.001023 (E_RNA) where: Base-Base interactions energy: -211.087 where: short stacking energy: -79.971 Base-Backbone interact. energy: -1.168 local terms energy: -80.746704 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -291.445150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.445150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.785066 (E_RNA) where: Base-Base interactions energy: -210.919 where: short stacking energy: -80.342 Base-Backbone interact. energy: -0.730 local terms energy: -80.136143 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -22.113 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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -348.911600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.911600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.934296 (E_RNA) where: Base-Base interactions energy: -255.259 where: short stacking energy: -96.207 Base-Backbone interact. energy: 0.472 local terms energy: -94.147437 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -339.921748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.921748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.020268 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -98.307 Base-Backbone interact. energy: 0.391 local terms energy: -98.194823 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -317.319853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.319853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.410224 (E_RNA) where: Base-Base interactions energy: -220.553 where: short stacking energy: -86.625 Base-Backbone interact. energy: -0.677 local terms energy: -96.180485 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -24.499 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: 3 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -325.487809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.487809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.680459 (E_RNA) where: Base-Base interactions energy: -224.527 where: short stacking energy: -85.013 Base-Backbone interact. energy: -0.499 local terms energy: -100.654525 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -25.810 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: 8 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -314.669385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.669385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.708299 (E_RNA) where: Base-Base interactions energy: -226.749 where: short stacking energy: -82.946 Base-Backbone interact. energy: -0.556 local terms energy: -87.403201 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -306.836891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.836891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.404713 (E_RNA) where: Base-Base interactions energy: -213.593 where: short stacking energy: -73.470 Base-Backbone interact. energy: -0.523 local terms energy: -93.288539 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -20.199 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: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -297.453274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.453274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.678613 (E_RNA) where: Base-Base interactions energy: -225.319 where: short stacking energy: -87.091 Base-Backbone interact. energy: -0.641 local terms energy: -71.718007 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -294.462789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.462789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.544927 (E_RNA) where: Base-Base interactions energy: -213.411 where: short stacking energy: -84.989 Base-Backbone interact. energy: -0.230 local terms energy: -80.903718 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -22.628 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: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -364.922568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.922568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.957735 (E_RNA) where: Base-Base interactions energy: -261.605 where: short stacking energy: -105.407 Base-Backbone interact. energy: 1.094 local terms energy: -104.446992 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -27.070 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: 4 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -328.702431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.702431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.728617 (E_RNA) where: Base-Base interactions energy: -244.785 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.668 local terms energy: -83.276333 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -20.627 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: 109 Temperature: 1.028571 Total energy: -325.144929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.144929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.189102 (E_RNA) where: Base-Base interactions energy: -234.975 where: short stacking energy: -89.806 Base-Backbone interact. energy: -0.540 local terms energy: -89.674398 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -22.847 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -310.264387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.264387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.354351 (E_RNA) where: Base-Base interactions energy: -218.258 where: short stacking energy: -90.973 Base-Backbone interact. energy: -0.766 local terms energy: -91.330758 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -305.171033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.171033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.299015 (E_RNA) where: Base-Base interactions energy: -224.601 where: short stacking energy: -90.276 Base-Backbone interact. energy: 0.553 local terms energy: -81.250573 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -313.249971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.249971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.423856 (E_RNA) where: Base-Base interactions energy: -228.803 where: short stacking energy: -96.148 Base-Backbone interact. energy: -0.906 local terms energy: -83.715170 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -22.264 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: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -288.963316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.963316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.104889 (E_RNA) where: Base-Base interactions energy: -202.861 where: short stacking energy: -76.115 Base-Backbone interact. energy: 1.900 local terms energy: -88.144257 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -277.170282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.170282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.219517 (E_RNA) where: Base-Base interactions energy: -202.390 where: short stacking energy: -68.912 Base-Backbone interact. energy: -0.622 local terms energy: -74.207509 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -364.480062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.480062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.497016 (E_RNA) where: Base-Base interactions energy: -258.380 where: short stacking energy: -99.646 Base-Backbone interact. energy: 0.849 local terms energy: -106.965922 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -334.319676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.319676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.394821 (E_RNA) where: Base-Base interactions energy: -238.202 where: short stacking energy: -90.745 Base-Backbone interact. energy: -0.986 local terms energy: -95.206861 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -23.204 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: 2 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -330.619006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.619006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.726991 (E_RNA) where: Base-Base interactions energy: -235.722 where: short stacking energy: -96.050 Base-Backbone interact. energy: -0.877 local terms energy: -94.128706 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -321.630648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.630648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.630648 (E_RNA) where: Base-Base interactions energy: -232.958 where: short stacking energy: -88.609 Base-Backbone interact. energy: 0.331 local terms energy: -89.003285 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -311.089922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.089922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.111306 (E_RNA) where: Base-Base interactions energy: -220.290 where: short stacking energy: -81.143 Base-Backbone interact. energy: -0.547 local terms energy: -90.273436 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -314.005546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.005546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.360533 (E_RNA) where: Base-Base interactions energy: -224.032 where: short stacking energy: -91.400 Base-Backbone interact. energy: -0.501 local terms energy: -89.826673 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -287.791695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.791695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.932212 (E_RNA) where: Base-Base interactions energy: -200.961 where: short stacking energy: -81.334 Base-Backbone interact. energy: -0.098 local terms energy: -86.873433 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -286.549690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.549690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.720265 (E_RNA) where: Base-Base interactions energy: -208.584 where: short stacking energy: -76.613 Base-Backbone interact. energy: 0.376 local terms energy: -78.512106 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -23.315 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: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -352.510484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.510484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.652704 (E_RNA) where: Base-Base interactions energy: -250.932 where: short stacking energy: -94.912 Base-Backbone interact. energy: 2.200 local terms energy: -103.921173 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -25.093 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: 2 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -331.974761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.974761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.128857 (E_RNA) where: Base-Base interactions energy: -241.777 where: short stacking energy: -93.795 Base-Backbone interact. energy: -0.196 local terms energy: -90.156458 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -331.998585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.998585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.071848 (E_RNA) where: Base-Base interactions energy: -231.532 where: short stacking energy: -93.717 Base-Backbone interact. energy: -1.304 local terms energy: -99.235613 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -315.312322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.312322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.628414 (E_RNA) where: Base-Base interactions energy: -216.329 where: short stacking energy: -93.168 Base-Backbone interact. energy: -0.492 local terms energy: -98.807349 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -293.852218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.852218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.914237 (E_RNA) where: Base-Base interactions energy: -202.525 where: short stacking energy: -74.630 Base-Backbone interact. energy: 0.149 local terms energy: -91.538094 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -296.146136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.146136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.754120 (E_RNA) where: Base-Base interactions energy: -222.227 where: short stacking energy: -85.685 Base-Backbone interact. energy: -0.145 local terms energy: -74.381822 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -21.135 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: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -296.884638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.884638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.138159 (E_RNA) where: Base-Base interactions energy: -214.527 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.447 local terms energy: -82.164348 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -22.808 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: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -272.512723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.512723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.591560 (E_RNA) where: Base-Base interactions energy: -201.643 where: short stacking energy: -76.163 Base-Backbone interact. energy: -0.333 local terms energy: -70.615764 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -356.111825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.111825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.179144 (E_RNA) where: Base-Base interactions energy: -248.170 where: short stacking energy: -96.342 Base-Backbone interact. energy: -0.063 local terms energy: -107.946681 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -338.807528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.807528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.950888 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -102.472 Base-Backbone interact. energy: -0.829 local terms energy: -93.751186 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -327.028618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.028618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.082683 (E_RNA) where: Base-Base interactions energy: -229.776 where: short stacking energy: -83.764 Base-Backbone interact. energy: -0.136 local terms energy: -97.171368 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -335.305192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.305192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.418199 (E_RNA) where: Base-Base interactions energy: -232.904 where: short stacking energy: -94.892 Base-Backbone interact. energy: 0.120 local terms energy: -102.633635 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -24.157 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: 112 Temperature: 1.157143 Total energy: -310.701112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.701112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.835824 (E_RNA) where: Base-Base interactions energy: -218.001 where: short stacking energy: -80.628 Base-Backbone interact. energy: -0.168 local terms energy: -92.666972 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -19.970 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -315.270135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.270135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.419925 (E_RNA) where: Base-Base interactions energy: -230.512 where: short stacking energy: -88.844 Base-Backbone interact. energy: -0.703 local terms energy: -84.204127 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -296.596717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.596717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.197799 (E_RNA) where: Base-Base interactions energy: -224.986 where: short stacking energy: -85.873 Base-Backbone interact. energy: -0.446 local terms energy: -71.764830 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -11.191 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -19.220 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: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -289.493045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.493045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.777271 (E_RNA) where: Base-Base interactions energy: -201.786 where: short stacking energy: -71.467 Base-Backbone interact. energy: -1.318 local terms energy: -86.673239 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -24.305 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: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -354.742909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.742909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.867250 (E_RNA) where: Base-Base interactions energy: -253.946 where: short stacking energy: -95.145 Base-Backbone interact. energy: 0.335 local terms energy: -101.255794 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -26.892 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: 2 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -336.327411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.327411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.394495 (E_RNA) where: Base-Base interactions energy: -238.448 where: short stacking energy: -95.249 Base-Backbone interact. energy: 0.937 local terms energy: -98.883469 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -314.996960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.996960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.100656 (E_RNA) where: Base-Base interactions energy: -226.241 where: short stacking energy: -88.929 Base-Backbone interact. energy: -0.710 local terms energy: -88.149856 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -334.887122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.887122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.920681 (E_RNA) where: Base-Base interactions energy: -238.667 where: short stacking energy: -94.690 Base-Backbone interact. energy: -0.674 local terms energy: -95.579349 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -303.839964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.839964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.918099 (E_RNA) where: Base-Base interactions energy: -221.216 where: short stacking energy: -87.005 Base-Backbone interact. energy: -0.286 local terms energy: -82.415780 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -17.429 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: 3 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -301.096895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.096895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.315753 (E_RNA) where: Base-Base interactions energy: -217.604 where: short stacking energy: -85.996 Base-Backbone interact. energy: 0.130 local terms energy: -83.841481 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -303.036547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.036547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.304500 (E_RNA) where: Base-Base interactions energy: -226.908 where: short stacking energy: -87.178 Base-Backbone interact. energy: 0.034 local terms energy: -76.430165 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -297.793164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.793164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.905429 (E_RNA) where: Base-Base interactions energy: -219.307 where: short stacking energy: -80.051 Base-Backbone interact. energy: -0.628 local terms energy: -77.970543 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -21.961 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -362.362155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.362155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.362155 (E_RNA) where: Base-Base interactions energy: -261.550 where: short stacking energy: -100.343 Base-Backbone interact. energy: 0.232 local terms energy: -101.044697 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -338.850883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.850883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.043889 (E_RNA) where: Base-Base interactions energy: -239.817 where: short stacking energy: -99.179 Base-Backbone interact. energy: -1.194 local terms energy: -98.032826 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -340.884145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.884145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.937523 (E_RNA) where: Base-Base interactions energy: -248.306 where: short stacking energy: -94.982 Base-Backbone interact. energy: 1.452 local terms energy: -94.083527 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -322.372244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.372244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.777387 (E_RNA) where: Base-Base interactions energy: -232.467 where: short stacking energy: -90.490 Base-Backbone interact. energy: 0.025 local terms energy: -90.335969 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -24.856 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: 3 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -310.163142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.163142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.407521 (E_RNA) where: Base-Base interactions energy: -225.678 where: short stacking energy: -95.565 Base-Backbone interact. energy: -0.687 local terms energy: -84.041654 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -21.756 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: 6 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -307.759105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.759105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.955910 (E_RNA) where: Base-Base interactions energy: -227.891 where: short stacking energy: -89.102 Base-Backbone interact. energy: -0.550 local terms energy: -79.515081 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -293.275718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.275718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.457048 (E_RNA) where: Base-Base interactions energy: -196.329 where: short stacking energy: -69.223 Base-Backbone interact. energy: -1.382 local terms energy: -95.746527 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -277.943869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.943869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.992399 (E_RNA) where: Base-Base interactions energy: -204.536 where: short stacking energy: -72.156 Base-Backbone interact. energy: 1.688 local terms energy: -75.143999 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -357.355048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.355048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.488097 (E_RNA) where: Base-Base interactions energy: -257.244 where: short stacking energy: -100.353 Base-Backbone interact. energy: 1.382 local terms energy: -101.625780 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -345.105365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.105365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.196061 (E_RNA) where: Base-Base interactions energy: -252.522 where: short stacking energy: -95.703 Base-Backbone interact. energy: -0.045 local terms energy: -92.629373 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -24.187 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: 2 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -328.983931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.983931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.106890 (E_RNA) where: Base-Base interactions energy: -240.966 where: short stacking energy: -87.043 Base-Backbone interact. energy: -0.721 local terms energy: -87.420387 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -323.157389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.157389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.415282 (E_RNA) where: Base-Base interactions energy: -244.460 where: short stacking energy: -94.403 Base-Backbone interact. energy: -0.420 local terms energy: -78.534870 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -21.517 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -317.504902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.504902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.565093 (E_RNA) where: Base-Base interactions energy: -221.045 where: short stacking energy: -91.943 Base-Backbone interact. energy: -0.691 local terms energy: -95.829577 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -25.307 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: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -304.745790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.745790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.959189 (E_RNA) where: Base-Base interactions energy: -219.625 where: short stacking energy: -85.467 Base-Backbone interact. energy: -0.385 local terms energy: -84.948730 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -267.822293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.822293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.016949 (E_RNA) where: Base-Base interactions energy: -189.852 where: short stacking energy: -80.754 Base-Backbone interact. energy: -0.435 local terms energy: -77.729686 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -20.208 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: 115 Temperature: 1.350000 Total energy: -290.183733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.183733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.372088 (E_RNA) where: Base-Base interactions energy: -214.178 where: short stacking energy: -72.970 Base-Backbone interact. energy: -0.617 local terms energy: -75.577224 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -11.195 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -17.253 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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -336.053566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.053566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.170486 (E_RNA) where: Base-Base interactions energy: -237.959 where: short stacking energy: -96.293 Base-Backbone interact. energy: -0.176 local terms energy: -98.035410 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -345.688113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.688113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.762922 (E_RNA) where: Base-Base interactions energy: -249.238 where: short stacking energy: -100.846 Base-Backbone interact. energy: -1.279 local terms energy: -95.246159 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -26.518 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: 8 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -325.896819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.896819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.922633 (E_RNA) where: Base-Base interactions energy: -241.773 where: short stacking energy: -94.933 Base-Backbone interact. energy: 0.198 local terms energy: -84.347626 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -325.284638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.284638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.410539 (E_RNA) where: Base-Base interactions energy: -236.841 where: short stacking energy: -84.798 Base-Backbone interact. energy: -0.263 local terms energy: -88.306301 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -20.871 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: 3 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -315.571164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.571164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.735943 (E_RNA) where: Base-Base interactions energy: -228.246 where: short stacking energy: -92.638 Base-Backbone interact. energy: -0.518 local terms energy: -86.972373 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -301.901885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.901885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.010378 (E_RNA) where: Base-Base interactions energy: -217.707 where: short stacking energy: -87.994 Base-Backbone interact. energy: 1.635 local terms energy: -85.938309 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -279.743249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.743249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.991620 (E_RNA) where: Base-Base interactions energy: -204.314 where: short stacking energy: -79.047 Base-Backbone interact. energy: -0.285 local terms energy: -75.392349 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -18.801 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: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -276.837774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.837774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.231539 (E_RNA) where: Base-Base interactions energy: -194.919 where: short stacking energy: -78.368 Base-Backbone interact. energy: -0.204 local terms energy: -82.108360 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -18.147 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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -350.276337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.276337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.326291 (E_RNA) where: Base-Base interactions energy: -261.927 where: short stacking energy: -102.860 Base-Backbone interact. energy: -0.191 local terms energy: -88.208662 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -340.955801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.955801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.099865 (E_RNA) where: Base-Base interactions energy: -242.151 where: short stacking energy: -97.427 Base-Backbone interact. energy: 0.805 local terms energy: -99.754235 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -23.809 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -325.208790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.208790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.289558 (E_RNA) where: Base-Base interactions energy: -230.336 where: short stacking energy: -91.095 Base-Backbone interact. energy: 0.243 local terms energy: -95.196758 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -22.364 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: 2 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -319.687090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.687090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.921756 (E_RNA) where: Base-Base interactions energy: -229.861 where: short stacking energy: -93.111 Base-Backbone interact. energy: -0.530 local terms energy: -89.530885 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -24.987 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -317.894559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.894559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.969270 (E_RNA) where: Base-Base interactions energy: -223.806 where: short stacking energy: -87.467 Base-Backbone interact. energy: 1.379 local terms energy: -95.542431 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -23.214 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: 5 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -303.463334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.463334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.465167 (E_RNA) where: Base-Base interactions energy: -214.553 where: short stacking energy: -75.824 Base-Backbone interact. energy: -0.273 local terms energy: -88.639034 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -300.742337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.742337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.990187 (E_RNA) where: Base-Base interactions energy: -224.187 where: short stacking energy: -93.871 Base-Backbone interact. energy: -0.821 local terms energy: -75.981834 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -11.127 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -22.653 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: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -293.565542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.565542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.770990 (E_RNA) where: Base-Base interactions energy: -222.637 where: short stacking energy: -82.711 Base-Backbone interact. energy: 0.250 local terms energy: -71.383678 where: bonds (distance) C4'-P energy: -6.466 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -354.178193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.178193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.486404 (E_RNA) where: Base-Base interactions energy: -250.867 where: short stacking energy: -97.383 Base-Backbone interact. energy: -1.529 local terms energy: -102.090500 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -25.072 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: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -333.284143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.284143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.520627 (E_RNA) where: Base-Base interactions energy: -239.902 where: short stacking energy: -90.734 Base-Backbone interact. energy: -0.367 local terms energy: -93.251473 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -25.983 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: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -334.454317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.454317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.494500 (E_RNA) where: Base-Base interactions energy: -234.801 where: short stacking energy: -95.516 Base-Backbone interact. energy: -0.320 local terms energy: -99.374260 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -331.103255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.103255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.300650 (E_RNA) where: Base-Base interactions energy: -233.348 where: short stacking energy: -94.100 Base-Backbone interact. energy: 0.076 local terms energy: -98.028218 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -320.598462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.598462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.747469 (E_RNA) where: Base-Base interactions energy: -221.798 where: short stacking energy: -86.496 Base-Backbone interact. energy: -0.422 local terms energy: -98.528139 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -23.810 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: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -306.536374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.536374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.853674 (E_RNA) where: Base-Base interactions energy: -218.181 where: short stacking energy: -85.913 Base-Backbone interact. energy: -0.275 local terms energy: -88.397477 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -22.609 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: 7 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -297.920552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.920552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.073199 (E_RNA) where: Base-Base interactions energy: -205.586 where: short stacking energy: -82.000 Base-Backbone interact. energy: 2.441 local terms energy: -94.927663 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -21.579 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: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -292.706618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.706618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.777435 (E_RNA) where: Base-Base interactions energy: -202.315 where: short stacking energy: -84.559 Base-Backbone interact. energy: -0.825 local terms energy: -89.637654 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -20.343 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: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -349.402702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.402702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.432214 (E_RNA) where: Base-Base interactions energy: -250.680 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.307 local terms energy: -98.445522 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -329.700020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.700020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.838520 (E_RNA) where: Base-Base interactions energy: -233.337 where: short stacking energy: -88.453 Base-Backbone interact. energy: -0.416 local terms energy: -96.085822 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -24.367 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: 119 Temperature: 1.028571 Total energy: -333.839451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.839451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.959706 (E_RNA) where: Base-Base interactions energy: -242.134 where: short stacking energy: -99.794 Base-Backbone interact. energy: -0.460 local terms energy: -91.364796 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -25.898 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: 8 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -337.548004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.548004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.621111 (E_RNA) where: Base-Base interactions energy: -236.653 where: short stacking energy: -91.441 Base-Backbone interact. energy: -0.221 local terms energy: -100.746762 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -25.984 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: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -306.810425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.810425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.973349 (E_RNA) where: Base-Base interactions energy: -219.727 where: short stacking energy: -79.283 Base-Backbone interact. energy: -1.029 local terms energy: -86.216953 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -294.362105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.362105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.774075 (E_RNA) where: Base-Base interactions energy: -218.281 where: short stacking energy: -79.000 Base-Backbone interact. energy: -0.398 local terms energy: -76.094448 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -290.566721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.566721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.133206 (E_RNA) where: Base-Base interactions energy: -203.135 where: short stacking energy: -69.322 Base-Backbone interact. energy: -0.471 local terms energy: -87.526856 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -283.360262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.360262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.844063 (E_RNA) where: Base-Base interactions energy: -212.159 where: short stacking energy: -81.222 Base-Backbone interact. energy: 1.580 local terms energy: -73.264850 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -21.067 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: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -348.691926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.691926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.847240 (E_RNA) where: Base-Base interactions energy: -248.161 where: short stacking energy: -100.121 Base-Backbone interact. energy: 0.253 local terms energy: -100.939941 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -336.258233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.258233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.330513 (E_RNA) where: Base-Base interactions energy: -233.055 where: short stacking energy: -86.523 Base-Backbone interact. energy: -2.031 local terms energy: -101.244457 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -334.318498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.318498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.366505 (E_RNA) where: Base-Base interactions energy: -244.962 where: short stacking energy: -93.584 Base-Backbone interact. energy: 1.041 local terms energy: -90.445076 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -324.471973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.471973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.547133 (E_RNA) where: Base-Base interactions energy: -229.321 where: short stacking energy: -92.975 Base-Backbone interact. energy: -0.227 local terms energy: -94.999050 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -23.566 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: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -305.625332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.625332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.834637 (E_RNA) where: Base-Base interactions energy: -225.943 where: short stacking energy: -91.725 Base-Backbone interact. energy: -0.339 local terms energy: -79.552569 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -303.003794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.003794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.075182 (E_RNA) where: Base-Base interactions energy: -221.769 where: short stacking energy: -79.152 Base-Backbone interact. energy: -0.605 local terms energy: -80.701097 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -20.023 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: 3 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -308.088990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.088990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.329000 (E_RNA) where: Base-Base interactions energy: -222.010 where: short stacking energy: -85.419 Base-Backbone interact. energy: 0.290 local terms energy: -86.609160 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -21.139 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: 120 Temperature: 1.350000 Total energy: -277.524519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.524519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.018324 (E_RNA) where: Base-Base interactions energy: -196.752 where: short stacking energy: -75.239 Base-Backbone interact. energy: 0.680 local terms energy: -81.946845 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -16.231 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: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -350.153389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.153389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.177763 (E_RNA) where: Base-Base interactions energy: -243.627 where: short stacking energy: -105.614 Base-Backbone interact. energy: 0.743 local terms energy: -107.292942 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -339.557203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.557203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.728650 (E_RNA) where: Base-Base interactions energy: -240.459 where: short stacking energy: -95.984 Base-Backbone interact. energy: -0.474 local terms energy: -98.796036 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -24.036 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: 2 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -321.773985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.773985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.773985 (E_RNA) where: Base-Base interactions energy: -230.136 where: short stacking energy: -87.024 Base-Backbone interact. energy: -0.604 local terms energy: -91.033804 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -319.249862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.249862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.288331 (E_RNA) where: Base-Base interactions energy: -235.258 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.620 local terms energy: -83.409778 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -313.881299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.881299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.909154 (E_RNA) where: Base-Base interactions energy: -231.982 where: short stacking energy: -86.522 Base-Backbone interact. energy: 1.836 local terms energy: -83.763602 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -22.443 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: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -304.416359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.416359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.530278 (E_RNA) where: Base-Base interactions energy: -225.612 where: short stacking energy: -82.258 Base-Backbone interact. energy: -0.470 local terms energy: -78.448374 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -302.071348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.071348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.332224 (E_RNA) where: Base-Base interactions energy: -219.090 where: short stacking energy: -85.061 Base-Backbone interact. energy: -0.994 local terms energy: -82.248142 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -25.395 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: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -277.452716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.452716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.582557 (E_RNA) where: Base-Base interactions energy: -206.293 where: short stacking energy: -70.993 Base-Backbone interact. energy: 0.323 local terms energy: -71.612301 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -342.691249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.691249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.692991 (E_RNA) where: Base-Base interactions energy: -244.583 where: short stacking energy: -101.728 Base-Backbone interact. energy: -0.966 local terms energy: -97.143995 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -346.074830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.074830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.201048 (E_RNA) where: Base-Base interactions energy: -250.398 where: short stacking energy: -95.403 Base-Backbone interact. energy: 0.242 local terms energy: -96.045293 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -26.058 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: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -330.442860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.442860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.665854 (E_RNA) where: Base-Base interactions energy: -222.347 where: short stacking energy: -93.308 Base-Backbone interact. energy: -0.906 local terms energy: -107.412728 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -24.320 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: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -308.962509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.962509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.990136 (E_RNA) where: Base-Base interactions energy: -221.945 where: short stacking energy: -76.653 Base-Backbone interact. energy: -0.491 local terms energy: -86.554207 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -18.906 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: 3 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -325.531442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.531442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.625648 (E_RNA) where: Base-Base interactions energy: -238.935 where: short stacking energy: -95.524 Base-Backbone interact. energy: -0.309 local terms energy: -86.382276 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -299.341677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.341677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.616441 (E_RNA) where: Base-Base interactions energy: -217.806 where: short stacking energy: -86.457 Base-Backbone interact. energy: -0.029 local terms energy: -81.780784 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -294.270458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.270458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.414101 (E_RNA) where: Base-Base interactions energy: -207.866 where: short stacking energy: -86.936 Base-Backbone interact. energy: 0.085 local terms energy: -86.633099 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -278.968365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.968365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.154661 (E_RNA) where: Base-Base interactions energy: -193.939 where: short stacking energy: -65.669 Base-Backbone interact. energy: 1.066 local terms energy: -86.281874 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -338.815464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.815464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.830617 (E_RNA) where: Base-Base interactions energy: -246.923 where: short stacking energy: -100.584 Base-Backbone interact. energy: -1.058 local terms energy: -90.849408 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -343.252065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.252065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.343179 (E_RNA) where: Base-Base interactions energy: -244.064 where: short stacking energy: -96.867 Base-Backbone interact. energy: 1.070 local terms energy: -100.348676 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -28.624 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: 123 Temperature: 1.028571 Total energy: -323.452780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.452780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.479995 (E_RNA) where: Base-Base interactions energy: -242.185 where: short stacking energy: -93.181 Base-Backbone interact. energy: -0.342 local terms energy: -80.952921 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -323.479188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.479188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.639322 (E_RNA) where: Base-Base interactions energy: -229.971 where: short stacking energy: -89.769 Base-Backbone interact. energy: -0.344 local terms energy: -93.324715 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -23.954 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: 2 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -308.096240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.096240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.194021 (E_RNA) where: Base-Base interactions energy: -227.118 where: short stacking energy: -93.520 Base-Backbone interact. energy: -0.620 local terms energy: -80.455274 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -22.762 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: 123 Temperature: 1.221429 Total energy: -295.140198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.140198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.211376 (E_RNA) where: Base-Base interactions energy: -220.312 where: short stacking energy: -87.374 Base-Backbone interact. energy: -0.261 local terms energy: -74.637833 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -18.427 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: 7 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -286.526822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.526822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.911174 (E_RNA) where: Base-Base interactions energy: -206.915 where: short stacking energy: -72.313 Base-Backbone interact. energy: -0.338 local terms energy: -79.658527 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -17.069 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: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -285.812448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.812448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.885237 (E_RNA) where: Base-Base interactions energy: -219.106 where: short stacking energy: -80.356 Base-Backbone interact. energy: 0.171 local terms energy: -66.950709 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -19.084 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: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -349.683198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.683198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.800354 (E_RNA) where: Base-Base interactions energy: -248.030 where: short stacking energy: -99.916 Base-Backbone interact. energy: -0.379 local terms energy: -101.391623 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -339.773537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.773537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.025451 (E_RNA) where: Base-Base interactions energy: -248.298 where: short stacking energy: -91.665 Base-Backbone interact. energy: -0.549 local terms energy: -91.178547 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -325.809376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.809376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.182718 (E_RNA) where: Base-Base interactions energy: -235.425 where: short stacking energy: -94.466 Base-Backbone interact. energy: -0.427 local terms energy: -90.330588 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -27.444 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: 4 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -331.079675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.079675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.105325 (E_RNA) where: Base-Base interactions energy: -244.662 where: short stacking energy: -98.193 Base-Backbone interact. energy: -0.187 local terms energy: -86.255446 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -312.661577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.661577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.723629 (E_RNA) where: Base-Base interactions energy: -214.108 where: short stacking energy: -84.955 Base-Backbone interact. energy: -0.943 local terms energy: -97.672099 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -314.676497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.676497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.032589 (E_RNA) where: Base-Base interactions energy: -219.281 where: short stacking energy: -97.435 Base-Backbone interact. energy: -0.567 local terms energy: -95.184077 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -288.154608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.154608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.442295 (E_RNA) where: Base-Base interactions energy: -212.948 where: short stacking energy: -79.640 Base-Backbone interact. energy: -1.077 local terms energy: -74.416623 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -7.794 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -19.013 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: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -282.137909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.137909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.577905 (E_RNA) where: Base-Base interactions energy: -200.524 where: short stacking energy: -75.644 Base-Backbone interact. energy: 0.287 local terms energy: -82.341275 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -349.760369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.760369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.971636 (E_RNA) where: Base-Base interactions energy: -255.016 where: short stacking energy: -100.518 Base-Backbone interact. energy: -0.223 local terms energy: -94.733371 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -331.058707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.058707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.258212 (E_RNA) where: Base-Base interactions energy: -234.873 where: short stacking energy: -92.012 Base-Backbone interact. energy: -0.235 local terms energy: -96.149608 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -332.421270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.421270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.440524 (E_RNA) where: Base-Base interactions energy: -247.377 where: short stacking energy: -93.747 Base-Backbone interact. energy: -0.585 local terms energy: -84.479128 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -327.922045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.922045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.931030 (E_RNA) where: Base-Base interactions energy: -239.013 where: short stacking energy: -89.006 Base-Backbone interact. energy: -0.858 local terms energy: -88.060088 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -21.834 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: 2 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -309.022204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.022204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.236134 (E_RNA) where: Base-Base interactions energy: -218.245 where: short stacking energy: -86.472 Base-Backbone interact. energy: -0.906 local terms energy: -90.084875 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -305.333721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.333721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.563413 (E_RNA) where: Base-Base interactions energy: -216.413 where: short stacking energy: -85.502 Base-Backbone interact. energy: -0.595 local terms energy: -88.555349 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -293.608384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.608384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.742884 (E_RNA) where: Base-Base interactions energy: -208.003 where: short stacking energy: -89.641 Base-Backbone interact. energy: -0.053 local terms energy: -85.686993 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -22.370 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: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -275.020462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.020462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.453135 (E_RNA) where: Base-Base interactions energy: -197.317 where: short stacking energy: -81.814 Base-Backbone interact. energy: 0.178 local terms energy: -78.313769 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -22.691 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -348.752072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.752072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.791424 (E_RNA) where: Base-Base interactions energy: -249.710 where: short stacking energy: -94.964 Base-Backbone interact. energy: 0.314 local terms energy: -99.395854 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -26.023 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: 3 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -330.382550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.382550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.646447 (E_RNA) where: Base-Base interactions energy: -229.030 where: short stacking energy: -91.332 Base-Backbone interact. energy: -0.355 local terms energy: -101.261956 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -24.858 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: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -334.972083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.972083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.035358 (E_RNA) where: Base-Base interactions energy: -247.215 where: short stacking energy: -93.123 Base-Backbone interact. energy: -0.974 local terms energy: -86.846162 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -317.973821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.973821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.019728 (E_RNA) where: Base-Base interactions energy: -231.372 where: short stacking energy: -89.617 Base-Backbone interact. energy: -0.709 local terms energy: -85.939017 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -327.933521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.933521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.974488 (E_RNA) where: Base-Base interactions energy: -237.387 where: short stacking energy: -91.385 Base-Backbone interact. energy: -0.857 local terms energy: -89.730181 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -304.989146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.989146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.302682 (E_RNA) where: Base-Base interactions energy: -213.223 where: short stacking energy: -80.177 Base-Backbone interact. energy: -0.193 local terms energy: -91.886991 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -22.345 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: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -284.492867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.492867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.725874 (E_RNA) where: Base-Base interactions energy: -202.896 where: short stacking energy: -77.005 Base-Backbone interact. energy: 1.355 local terms energy: -83.184850 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -18.440 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: 126 Temperature: 1.350000 Total energy: -287.666023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.666023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.759226 (E_RNA) where: Base-Base interactions energy: -216.470 where: short stacking energy: -82.867 Base-Backbone interact. energy: 0.107 local terms energy: -71.396652 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -18.606 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: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -358.294418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.294418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.415564 (E_RNA) where: Base-Base interactions energy: -253.129 where: short stacking energy: -96.935 Base-Backbone interact. energy: -0.047 local terms energy: -105.239682 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -25.125 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: 127 Temperature: 0.964286 Total energy: -351.400327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.400327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.476764 (E_RNA) where: Base-Base interactions energy: -253.856 where: short stacking energy: -106.353 Base-Backbone interact. energy: -0.293 local terms energy: -97.328605 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -326.579122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.579122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.729669 (E_RNA) where: Base-Base interactions energy: -240.785 where: short stacking energy: -93.315 Base-Backbone interact. energy: -0.475 local terms energy: -85.469438 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -22.303 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: 127 Temperature: 1.092857 Total energy: -332.219369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.219369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.269295 (E_RNA) where: Base-Base interactions energy: -238.282 where: short stacking energy: -90.805 Base-Backbone interact. energy: -0.989 local terms energy: -92.998468 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -24.926 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: 8 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -318.158687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.158687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.469254 (E_RNA) where: Base-Base interactions energy: -225.312 where: short stacking energy: -88.097 Base-Backbone interact. energy: 1.076 local terms energy: -94.233608 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -25.756 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: 5 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -310.240681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.240681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.336047 (E_RNA) where: Base-Base interactions energy: -225.705 where: short stacking energy: -90.530 Base-Backbone interact. energy: -0.235 local terms energy: -84.396753 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -21.595 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: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -298.689537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.689537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.760800 (E_RNA) where: Base-Base interactions energy: -212.432 where: short stacking energy: -80.029 Base-Backbone interact. energy: 1.834 local terms energy: -88.163045 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -271.523710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.523710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.646841 (E_RNA) where: Base-Base interactions energy: -187.936 where: short stacking energy: -71.729 Base-Backbone interact. energy: -0.210 local terms energy: -83.500302 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -352.009774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.009774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.137228 (E_RNA) where: Base-Base interactions energy: -256.279 where: short stacking energy: -92.840 Base-Backbone interact. energy: 0.357 local terms energy: -96.215463 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -23.317 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: 4 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -334.193678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.193678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.320885 (E_RNA) where: Base-Base interactions energy: -244.881 where: short stacking energy: -98.016 Base-Backbone interact. energy: -0.423 local terms energy: -89.017561 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -21.959 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: 2 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -330.818813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.818813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.840959 (E_RNA) where: Base-Base interactions energy: -247.815 where: short stacking energy: -94.229 Base-Backbone interact. energy: -0.426 local terms energy: -82.600004 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -321.258040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.258040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.795339 (E_RNA) where: Base-Base interactions energy: -228.895 where: short stacking energy: -94.242 Base-Backbone interact. energy: 0.917 local terms energy: -98.816666 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -24.943 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: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -328.066057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.066057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.192067 (E_RNA) where: Base-Base interactions energy: -236.579 where: short stacking energy: -93.121 Base-Backbone interact. energy: 0.356 local terms energy: -91.968839 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -22.458 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: 5 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -300.891975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.891975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.999787 (E_RNA) where: Base-Base interactions energy: -217.492 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.022 local terms energy: -83.485806 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -290.931414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.931414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.126338 (E_RNA) where: Base-Base interactions energy: -205.081 where: short stacking energy: -81.165 Base-Backbone interact. energy: 0.099 local terms energy: -86.144366 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -18.746 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: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -279.254902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.254902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.466296 (E_RNA) where: Base-Base interactions energy: -215.386 where: short stacking energy: -80.040 Base-Backbone interact. energy: -0.277 local terms energy: -63.802747 where: bonds (distance) C4'-P energy: -8.846 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -20.328 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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -355.242127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.242127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.267843 (E_RNA) where: Base-Base interactions energy: -254.729 where: short stacking energy: -106.602 Base-Backbone interact. energy: -1.271 local terms energy: -99.267589 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -336.711028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.711028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.744449 (E_RNA) where: Base-Base interactions energy: -242.220 where: short stacking energy: -95.159 Base-Backbone interact. energy: -0.414 local terms energy: -94.110321 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -333.950827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.950827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.048966 (E_RNA) where: Base-Base interactions energy: -250.407 where: short stacking energy: -94.563 Base-Backbone interact. energy: -1.003 local terms energy: -82.639171 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -325.039423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.039423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.272745 (E_RNA) where: Base-Base interactions energy: -239.564 where: short stacking energy: -89.377 Base-Backbone interact. energy: 5.707 local terms energy: -91.415748 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -22.387 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: 8 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -313.406389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.406389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.433618 (E_RNA) where: Base-Base interactions energy: -232.952 where: short stacking energy: -90.310 Base-Backbone interact. energy: 0.131 local terms energy: -80.612504 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -3.391 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -295.624689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.624689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.628298 (E_RNA) where: Base-Base interactions energy: -216.686 where: short stacking energy: -89.172 Base-Backbone interact. energy: -0.276 local terms energy: -78.666031 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -299.631518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.631518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.015243 (E_RNA) where: Base-Base interactions energy: -215.622 where: short stacking energy: -77.852 Base-Backbone interact. energy: -1.582 local terms energy: -82.811806 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -275.607095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.607095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.713815 (E_RNA) where: Base-Base interactions energy: -202.100 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.255 local terms energy: -73.358875 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -353.518132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.518132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.786340 (E_RNA) where: Base-Base interactions energy: -252.006 where: short stacking energy: -102.354 Base-Backbone interact. energy: -0.544 local terms energy: -101.235980 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -332.539791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.539791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.727880 (E_RNA) where: Base-Base interactions energy: -244.197 where: short stacking energy: -96.439 Base-Backbone interact. energy: -0.390 local terms energy: -88.140655 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -326.525025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.525025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.015781 (E_RNA) where: Base-Base interactions energy: -241.803 where: short stacking energy: -88.868 Base-Backbone interact. energy: 5.453 local terms energy: -90.666000 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -332.086711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.086711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226208 (E_RNA) where: Base-Base interactions energy: -237.742 where: short stacking energy: -90.552 Base-Backbone interact. energy: -0.311 local terms energy: -94.173271 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -311.462901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.462901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.698809 (E_RNA) where: Base-Base interactions energy: -215.865 where: short stacking energy: -90.369 Base-Backbone interact. energy: -0.150 local terms energy: -95.683237 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -22.755 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: 5 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -316.472442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.472442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.499772 (E_RNA) where: Base-Base interactions energy: -233.552 where: short stacking energy: -92.772 Base-Backbone interact. energy: -0.342 local terms energy: -82.605582 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -294.280416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.280416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.438091 (E_RNA) where: Base-Base interactions energy: -216.108 where: short stacking energy: -77.549 Base-Backbone interact. energy: -0.598 local terms energy: -77.732198 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -282.801562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.801562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.840370 (E_RNA) where: Base-Base interactions energy: -193.868 where: short stacking energy: -67.971 Base-Backbone interact. energy: -0.456 local terms energy: -88.516527 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -355.964848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.964848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.965176 (E_RNA) where: Base-Base interactions energy: -253.751 where: short stacking energy: -104.685 Base-Backbone interact. energy: -0.540 local terms energy: -101.673461 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -343.190174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.190174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.268118 (E_RNA) where: Base-Base interactions energy: -248.734 where: short stacking energy: -100.506 Base-Backbone interact. energy: 7.219 local terms energy: -101.753105 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -334.599057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.599057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.713518 (E_RNA) where: Base-Base interactions energy: -242.535 where: short stacking energy: -92.735 Base-Backbone interact. energy: 0.635 local terms energy: -92.813443 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -24.765 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: 8 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -324.789869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.789869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.789869 (E_RNA) where: Base-Base interactions energy: -229.677 where: short stacking energy: -93.148 Base-Backbone interact. energy: -0.289 local terms energy: -94.824549 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -319.598092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.598092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.810849 (E_RNA) where: Base-Base interactions energy: -227.751 where: short stacking energy: -77.093 Base-Backbone interact. energy: 0.493 local terms energy: -92.552760 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -19.065 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: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -320.182496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.182496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.239472 (E_RNA) where: Base-Base interactions energy: -223.819 where: short stacking energy: -97.630 Base-Backbone interact. energy: -0.604 local terms energy: -95.816404 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -293.806471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.806471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.980598 (E_RNA) where: Base-Base interactions energy: -209.390 where: short stacking energy: -81.964 Base-Backbone interact. energy: 2.385 local terms energy: -86.975407 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -19.292 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: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -283.672442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.672442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.866948 (E_RNA) where: Base-Base interactions energy: -210.412 where: short stacking energy: -81.674 Base-Backbone interact. energy: -0.595 local terms energy: -72.860162 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -16.499 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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -358.852415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.852415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.872250 (E_RNA) where: Base-Base interactions energy: -254.055 where: short stacking energy: -99.340 Base-Backbone interact. energy: -0.410 local terms energy: -104.406538 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -341.557071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.557071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.605875 (E_RNA) where: Base-Base interactions energy: -246.290 where: short stacking energy: -94.031 Base-Backbone interact. energy: 5.042 local terms energy: -100.357310 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -324.476245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.476245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.545406 (E_RNA) where: Base-Base interactions energy: -236.870 where: short stacking energy: -87.862 Base-Backbone interact. energy: -0.347 local terms energy: -87.327964 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -322.999549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.999549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.053562 (E_RNA) where: Base-Base interactions energy: -232.243 where: short stacking energy: -94.953 Base-Backbone interact. energy: -0.716 local terms energy: -90.094382 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -23.574 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: 5 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -289.801305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.801305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.168924 (E_RNA) where: Base-Base interactions energy: -205.722 where: short stacking energy: -74.041 Base-Backbone interact. energy: -0.480 local terms energy: -83.967456 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -18.902 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: 4 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -308.101135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.101135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.188112 (E_RNA) where: Base-Base interactions energy: -215.713 where: short stacking energy: -77.372 Base-Backbone interact. energy: -1.029 local terms energy: -91.446309 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -300.925949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.925949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.237608 (E_RNA) where: Base-Base interactions energy: -213.655 where: short stacking energy: -77.959 Base-Backbone interact. energy: -0.273 local terms energy: -87.310050 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -16.358 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: 132 Temperature: 1.350000 Total energy: -283.658661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.658661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.684065 (E_RNA) where: Base-Base interactions energy: -204.945 where: short stacking energy: -79.562 Base-Backbone interact. energy: -0.793 local terms energy: -77.946519 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -352.999105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.999105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.013715 (E_RNA) where: Base-Base interactions energy: -252.079 where: short stacking energy: -98.020 Base-Backbone interact. energy: 3.465 local terms energy: -104.399714 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -343.351550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.351550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.369782 (E_RNA) where: Base-Base interactions energy: -257.190 where: short stacking energy: -98.962 Base-Backbone interact. energy: 6.465 local terms energy: -92.644189 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -21.312 flat